<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