bEner_[F_LJ] = !bBHAM;
bEner_[F_BHAM] = bBHAM;
- bEner_[F_EQM] = inputrec.bQMMM;
bEner_[F_RF_EXCL] = (EEL_RF(inputrec.coulombtype) && inputrec.cutoff_scheme == CutoffScheme::Group);
bEner_[F_COUL_RECIP] = EEL_FULL(inputrec.coulombtype);
bEner_[F_LJ_RECIP] = EVDW_PME(inputrec.vdwtype);
bEner_[F_ORIRESDEV] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
bEner_[F_COM_PULL] = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot);
+ // Check MDModules for any energy output
MDModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
mdModulesNotifiers.simulationSetupNotifier_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
bEner_[F_DENSITYFITTING] = mdModulesAddOutputToDensityFittingFieldRequest.energyOutputToDensityFitting_;
+ MDModulesEnergyOutputToQMMMRequestChecker mdModulesAddOutputToQMMMFieldRequest;
+ mdModulesNotifiers.simulationSetupNotifier_.notify(&mdModulesAddOutputToQMMMFieldRequest);
+
+ bEner_[F_EQM] = mdModulesAddOutputToQMMMFieldRequest.energyOutputToQMMM_;
// Counting the energy terms that will be printed and saving their names
f_nre_ = 0;
fr.block[b].sub[0].type = XdrDataType::Float;
fr.block[b].sub[0].fval = block[b];
#else
- fr.block[b].sub[0].type = XdrDataType::Double;
- fr.block[b].sub[0].dval = block[b];
+ fr.block[b].sub[0].type = XdrDataType::Double;
+ fr.block[b].sub[0].dval = block[b];
#endif
}
// Input record
inputrec_.delta_t = 0.001;
- // F_EQM
- inputrec_.bQMMM = true;
// F_RF_EXCL will not be tested - group scheme is not supported any more
inputrec_.cutoff_scheme = CutoffScheme::Verlet;
// F_COUL_RECIP
<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">COM Pull En.</String>
<String Name="Units">kJ/mol</String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<String Name="Units">kJ/mol</String>
<String Name="Step">0</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">12.89999999999999</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">11.099999999999996</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">10.499999999999998</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">73</Int>
+ <Int Name="Number of Energy Terms">72</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.06000e+01 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl Constr. rmsd
- 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.06000e+01 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl Constr. rmsd
- 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Total Virial (kJ/mol)
2.26000e+01 2.27000e+01 2.28000e+01
<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">45</Int>
+ <Int Name="Length">44</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">COM Pull En.</String>
<String Name="Units">kJ/mol</String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
+
<EnergyTerm>
<String Name="Name">Potential</String>
<String Name="Units">kJ/mol</String>
<String Name="Step">0</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">45</Int>
+ <Int Name="Length">44</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">12.89999999999999</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">11.099999999999996</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">10.499999999999998</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">45</Int>
+ <Int Name="Number of Energy Terms">44</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl
- 1.22000e+01
+ Coul. recip. LJ recip. COM Pull En. Potential dVremain/dl
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl
- 1.22000e+01
+ Coul. recip. LJ recip. COM Pull En. Potential dVremain/dl
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
Total Dipole (D)
2.44000e+01 2.45000e+01 2.46000e+01
<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">84</Int>
+ <Int Name="Length">83</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">COM Pull En.</String>
<String Name="Units">kJ/mol</String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
+
<EnergyTerm>
<String Name="Name">Potential</String>
<String Name="Units">kJ/mol</String>
<String Name="Step">0</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">84</Int>
+ <Int Name="Length">83</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">12.89999999999999</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">11.099999999999996</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">10.499999999999998</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">84</Int>
+ <Int Name="Number of Energy Terms">83</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
- Pressure (bar) dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl
- 1.09000e+01 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01
- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
+ dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
+ 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
- Pressure (bar) dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl
- 1.09000e+01 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01
- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
+ dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
+ 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Box-X Box-Y Box-Z
1.99000e+01 2.03000e+01 2.07000e+01
<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">114</Int>
+ <Int Name="Length">113</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">COM Pull En.</String>
<String Name="Units">kJ/mol</String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<String Name="Units">kJ/mol</String>
<String Name="Step">0</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">114</Int>
+ <Int Name="Length">113</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">12.89999999999999</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">11.099999999999996</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">10.499999999999998</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">114</Int>
+ <Int Name="Number of Energy Terms">113</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
+
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
- Pressure (bar) dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl
- 1.09000e+01 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01
- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
+ dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
+ 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
+
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
- Pressure (bar) dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl
- 1.09000e+01 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01
- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
+ dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
+ 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Box-X Box-Y Box-Z
1.99000e+01 2.03000e+01 2.07000e+01
<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">COM Pull En.</String>
<String Name="Units">kJ/mol</String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<String Name="Units">kJ/mol</String>
<String Name="Step">0</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">12.89999999999999</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">11.099999999999996</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">10.499999999999998</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">73</Int>
+ <Int Name="Number of Energy Terms">72</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.06000e+01 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl Constr. rmsd
- 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.06000e+01 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl Constr. rmsd
- 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Total Virial (kJ/mol)
2.26000e+01 2.27000e+01 2.28000e+01
<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
<ReferenceData>
- <Int Name="Number of Energy Terms">73</Int>
+ <Int Name="Number of Energy Terms">72</Int>
<String Name="log">Current ref_t for group Water: 0.0
Current ref_t for group Lipid: 0.0
<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">COM Pull En.</String>
<String Name="Units">kJ/mol</String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<String Name="Units">kJ/mol</String>
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<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">12.89999999999999</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">11.099999999999996</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">10.499999999999998</Real>
<String Name="Step">100</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">28.900000000000162</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">30.300000000000182</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">28.500000000000156</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">27.900000000000148</Real>
<String Name="Step">200</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">46.300000000000409</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">47.700000000000429</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">45.900000000000404</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">45.300000000000395</Real>
<String Name="Step">300</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">63.700000000000657</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">65.100000000000591</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">63.300000000000651</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">62.700000000000642</Real>
<String Name="Step">400</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">81.099999999999682</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">82.499999999999602</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">80.699999999999704</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">80.099999999999739</Real>
<String Name="Step">500</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
+ <Int Name="Length">72</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">98.499999999998693</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">99.899999999998613</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">98.099999999998715</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">97.499999999998749</Real>
<String Name="Step">600</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">115.8999999999977</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">117.29999999999762</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">115.49999999999773</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">114.89999999999776</Real>
<String Name="Step">700</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">133.29999999999671</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">134.69999999999663</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">132.89999999999674</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">132.29999999999677</Real>
<String Name="Step">800</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">150.69999999999573</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">152.09999999999565</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">150.29999999999575</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">149.69999999999578</Real>
<String Name="Step">900</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">73</Int>
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<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">168.09999999999474</Real>
<String Name="Name">COM Pull En.</String>
<Real Name="Value">169.49999999999466</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">Quantum En.</String>
- <Real Name="Value">167.69999999999476</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Potential</String>
<Real Name="Value">167.09999999999479</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">73</Int>
+ <Int Name="Number of Energy Terms">72</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.06000e+01 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl Constr. rmsd
- 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 43.1
Current ref_t for group Lipid: 43.2
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
2.89000e+01 2.90000e+01 2.77000e+01 2.99000e+01 2.78000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 2.87000e+01 2.88000e+01 3.03000e+01 2.85000e+01 2.79000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 2.80000e+01 2.81000e+01 2.82000e+01 3.00000e+01 2.83000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 2.98000e+01 2.97000e+01 2.93000e+01 2.94000e+01 2.95000e+01
- dVrestraint/dl Constr. rmsd
- 2.96000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 2.87000e+01 2.88000e+01 3.03000e+01 2.79000e+01 2.80000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 2.81000e+01 2.82000e+01 3.00000e+01 2.83000e+01 2.98000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 2.97000e+01 2.93000e+01 2.94000e+01 2.95000e+01 2.96000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 60.5
Current ref_t for group Lipid: 60.6
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
4.63000e+01 4.64000e+01 4.51000e+01 4.73000e+01 4.52000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 4.61000e+01 4.62000e+01 4.77000e+01 4.59000e+01 4.53000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 4.54000e+01 4.55000e+01 4.56000e+01 4.74000e+01 4.57000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 4.72000e+01 4.71000e+01 4.67000e+01 4.68000e+01 4.69000e+01
- dVrestraint/dl Constr. rmsd
- 4.70000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 4.61000e+01 4.62000e+01 4.77000e+01 4.53000e+01 4.54000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 4.55000e+01 4.56000e+01 4.74000e+01 4.57000e+01 4.72000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 4.71000e+01 4.67000e+01 4.68000e+01 4.69000e+01 4.70000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 77.9
Current ref_t for group Lipid: 78.0
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
6.37000e+01 6.38000e+01 6.25000e+01 6.47000e+01 6.26000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 6.35000e+01 6.36000e+01 6.51000e+01 6.33000e+01 6.27000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 6.28000e+01 6.29000e+01 6.30000e+01 6.48000e+01 6.31000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 6.46000e+01 6.45000e+01 6.41000e+01 6.42000e+01 6.43000e+01
- dVrestraint/dl Constr. rmsd
- 6.44000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 6.35000e+01 6.36000e+01 6.51000e+01 6.27000e+01 6.28000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 6.29000e+01 6.30000e+01 6.48000e+01 6.31000e+01 6.46000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 6.45000e+01 6.41000e+01 6.42000e+01 6.43000e+01 6.44000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 95.3
Current ref_t for group Lipid: 95.4
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
8.11000e+01 8.12000e+01 7.99000e+01 8.21000e+01 8.00000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 8.09000e+01 8.10000e+01 8.25000e+01 8.07000e+01 8.01000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 8.02000e+01 8.03000e+01 8.04000e+01 8.22000e+01 8.05000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 8.20000e+01 8.19000e+01 8.15000e+01 8.16000e+01 8.17000e+01
- dVrestraint/dl Constr. rmsd
- 8.18000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 8.09000e+01 8.10000e+01 8.25000e+01 8.01000e+01 8.02000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 8.03000e+01 8.04000e+01 8.22000e+01 8.05000e+01 8.20000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 8.19000e+01 8.15000e+01 8.16000e+01 8.17000e+01 8.18000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 112.7
Current ref_t for group Lipid: 112.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
9.85000e+01 9.86000e+01 9.73000e+01 9.95000e+01 9.74000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 9.83000e+01 9.84000e+01 9.99000e+01 9.81000e+01 9.75000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 9.76000e+01 9.77000e+01 9.78000e+01 9.96000e+01 9.79000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 9.94000e+01 9.93000e+01 9.89000e+01 9.90000e+01 9.91000e+01
- dVrestraint/dl Constr. rmsd
- 9.92000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 9.83000e+01 9.84000e+01 9.99000e+01 9.75000e+01 9.76000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 9.77000e+01 9.78000e+01 9.96000e+01 9.79000e+01 9.94000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 9.93000e+01 9.89000e+01 9.90000e+01 9.91000e+01 9.92000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 130.1
Current ref_t for group Lipid: 130.2
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15900e+02 1.16000e+02 1.14700e+02 1.16900e+02 1.14800e+02
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.15700e+02 1.15800e+02 1.17300e+02 1.15500e+02 1.14900e+02
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.15000e+02 1.15100e+02 1.15200e+02 1.17000e+02 1.15300e+02
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.16800e+02 1.16700e+02 1.16300e+02 1.16400e+02 1.16500e+02
- dVrestraint/dl Constr. rmsd
- 1.16600e+02 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.15700e+02 1.15800e+02 1.17300e+02 1.14900e+02 1.15000e+02
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.15100e+02 1.15200e+02 1.17000e+02 1.15300e+02 1.16800e+02
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.16700e+02 1.16300e+02 1.16400e+02 1.16500e+02 1.16600e+02
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 147.5
Current ref_t for group Lipid: 147.6
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.33300e+02 1.33400e+02 1.32100e+02 1.34300e+02 1.32200e+02
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.33100e+02 1.33200e+02 1.34700e+02 1.32900e+02 1.32300e+02
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.32400e+02 1.32500e+02 1.32600e+02 1.34400e+02 1.32700e+02
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.34200e+02 1.34100e+02 1.33700e+02 1.33800e+02 1.33900e+02
- dVrestraint/dl Constr. rmsd
- 1.34000e+02 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.33100e+02 1.33200e+02 1.34700e+02 1.32300e+02 1.32400e+02
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.32500e+02 1.32600e+02 1.34400e+02 1.32700e+02 1.34200e+02
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.34100e+02 1.33700e+02 1.33800e+02 1.33900e+02 1.34000e+02
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 164.9
Current ref_t for group Lipid: 165.0
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.50700e+02 1.50800e+02 1.49500e+02 1.51700e+02 1.49600e+02
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.50500e+02 1.50600e+02 1.52100e+02 1.50300e+02 1.49700e+02
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.49800e+02 1.49900e+02 1.50000e+02 1.51800e+02 1.50100e+02
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.51600e+02 1.51500e+02 1.51100e+02 1.51200e+02 1.51300e+02
- dVrestraint/dl Constr. rmsd
- 1.51400e+02 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.50500e+02 1.50600e+02 1.52100e+02 1.49700e+02 1.49800e+02
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.49900e+02 1.50000e+02 1.51800e+02 1.50100e+02 1.51600e+02
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.51500e+02 1.51100e+02 1.51200e+02 1.51300e+02 1.51400e+02
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 182.3
Current ref_t for group Lipid: 182.4
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.68100e+02 1.68200e+02 1.66900e+02 1.69100e+02 1.67000e+02
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.67900e+02 1.68000e+02 1.69500e+02 1.67700e+02 1.67100e+02
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 1.67200e+02 1.67300e+02 1.67400e+02 1.69200e+02 1.67500e+02
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.69000e+02 1.68900e+02 1.68500e+02 1.68600e+02 1.68700e+02
- dVrestraint/dl Constr. rmsd
- 1.68800e+02 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.67900e+02 1.68000e+02 1.69500e+02 1.67100e+02 1.67200e+02
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.67300e+02 1.67400e+02 1.69200e+02 1.67500e+02 1.69000e+02
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.68900e+02 1.68500e+02 1.68600e+02 1.68700e+02 1.68800e+02
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 182.3
Current ref_t for group Lipid: 182.4
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
8.98000e+01 8.99000e+01 8.86000e+01 9.08000e+01 8.87000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 8.96000e+01 8.97000e+01 9.12000e+01 8.94000e+01 8.88000e+01
- Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)
- 8.89000e+01 8.90000e+01 8.91000e+01 9.09000e+01 8.92000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 9.07000e+01 9.06000e+01 9.02000e+01 9.03000e+01 9.04000e+01
- dVrestraint/dl Constr. rmsd
- 9.05000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 8.96000e+01 8.97000e+01 9.12000e+01 8.88000e+01 8.89000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 8.90000e+01 8.91000e+01 9.09000e+01 8.92000e+01 9.07000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 9.06000e+01 9.02000e+01 9.03000e+01 9.04000e+01 9.05000e+01
+ Constr. rmsd
+ 0.00000e+00
Total Virial (kJ/mol)
1.00900e+02 1.01000e+02 1.01100e+02
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Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
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- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
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- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
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+ 1.22000e+01 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
- Pressure (bar) dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl
- 1.09000e+01 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01
- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
+ dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
+ 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Total Virial (kJ/mol)
2.26000e+01 2.27000e+01 2.28000e+01
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Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
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- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
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- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
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+ 1.22000e+01 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
- Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
- Pressure (bar) dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl
- 1.09000e+01 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01
- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
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+ 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Total Virial (kJ/mol)
2.26000e+01 2.27000e+01 2.28000e+01
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Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
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- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
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- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
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+ 1.22000e+01 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
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- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar)
+ 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01 1.09000e+01
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+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Box-X Box-Y Box-Z
1.99000e+01 2.03000e+01 2.07000e+01
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Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
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- dVbonded/dl dVrestraint/dl Constr. rmsd
- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
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+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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- 1.06000e+01 1.07000e+01 1.30000e+01 1.08000e+01 1.26000e+01
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- 1.21000e+01 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
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+ dVrestraint/dl Constr. rmsd
+ 1.22000e+01 0.00000e+00
Box-X Box-Y Box-Z
1.99000e+01 2.03000e+01 2.07000e+01
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<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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- 1.06000e+01 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01
- dVremain/dl dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl
- 1.24000e+01 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01
- dVrestraint/dl Constr. rmsd
- 1.22000e+01 0.00000e+00
+ Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
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+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
Energies (kJ/mol)
LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
- Coul. recip. LJ recip. COM Pull En. Quantum En. Potential
- 1.13000e+01 1.14000e+01 1.29000e+01 1.11000e+01 1.05000e+01
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+ 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
+ Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
+ 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
+ dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
+ 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
+ Constr. rmsd
+ 0.00000e+00
Total Virial (kJ/mol)
2.26000e+01 2.27000e+01 2.28000e+01
bool energyOutputToDensityFitting_ = false;
};
+/*! \libinternal \brief Check if QMMM module outputs energy to a specific field.
+ *
+ * Ensures that energy is output for QMMM module.
+ */
+struct MDModulesEnergyOutputToQMMMRequestChecker
+{
+ //! Trigger output to density fitting energy field
+ bool energyOutputToQMMM_ = false;
+};
+
/*! \libinternal
* \brief Collect errors for the energy calculation frequency.
*
* MDModulesEnergyOutputToDensityFittingRequestChecker* enables modules to
* report if they want to write their energy output
* to the density fitting field in the energy files
+ * MDModulesEnergyOutputToQMMMRequestChecker* enables QMMM module to
+ * report if it want to write their energy output
+ * to the "Quantum En." field in the energy files
* SeparatePmeRanksPermitted* enables modules to report if they want
* to disable dedicated PME ranks
* const PbcType& provides modules with the periodic boundary condition type
const MDLogger&,
const gmx_mtop_t&,
MDModulesEnergyOutputToDensityFittingRequestChecker*,
+ MDModulesEnergyOutputToQMMMRequestChecker*,
SeparatePmeRanksPermitted*,
const PbcType&,
const SimulationTimeStep&,
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff