<ReferenceData>
<File Name="EnergyFile">
<Sequence Name="EnergyTerms">
- <Int Name="Length">98</Int>
+ <Int Name="Length">80</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<String Name="Units">kJ/mol</String>
<String Name="Name">Constr. rmsd</String>
<String Name="Units"></String>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-XX</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-XY</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-XZ</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-YX</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-YY</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-YZ</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-ZX</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-ZY</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-ZZ</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-XX</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-XY</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-XZ</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-YX</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-YY</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-YZ</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-ZX</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-ZY</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-ZZ</String>
- <String Name="Units">kJ/mol</String>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Vir-XX</String>
<String Name="Units">kJ/mol</String>
<String Name="Step">0</String>
<String Name="NumSteps">0</String>
<Sequence Name="EnergyTerms">
- <Int Name="Length">98</Int>
+ <Int Name="Length">80</Int>
<EnergyTerm>
<String Name="Name">LJ-14</String>
<Real Name="Value">11.499999999999995</Real>
<String Name="Name">Constr. rmsd</String>
<Real Name="Value">0</Real>
</EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-XX</String>
- <Real Name="Value">20.800000000000047</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-XY</String>
- <Real Name="Value">20.900000000000048</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-XZ</String>
- <Real Name="Value">21.00000000000005</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-YX</String>
- <Real Name="Value">21.100000000000051</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-YY</String>
- <Real Name="Value">21.200000000000053</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-YZ</String>
- <Real Name="Value">21.300000000000054</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-ZX</String>
- <Real Name="Value">21.400000000000055</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-ZY</String>
- <Real Name="Value">21.500000000000057</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ShakeVir-ZZ</String>
- <Real Name="Value">21.600000000000058</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-XX</String>
- <Real Name="Value">21.70000000000006</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-XY</String>
- <Real Name="Value">21.800000000000061</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-XZ</String>
- <Real Name="Value">21.900000000000063</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-YX</String>
- <Real Name="Value">22.000000000000064</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-YY</String>
- <Real Name="Value">22.100000000000065</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-YZ</String>
- <Real Name="Value">22.200000000000067</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-ZX</String>
- <Real Name="Value">22.300000000000068</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-ZY</String>
- <Real Name="Value">22.40000000000007</Real>
- </EnergyTerm>
- <EnergyTerm>
- <String Name="Name">ForceVir-ZZ</String>
- <Real Name="Value">22.500000000000071</Real>
- </EnergyTerm>
<EnergyTerm>
<String Name="Name">Vir-XX</String>
<Real Name="Value">22.600000000000072</Real>
</Frame>
</Sequence>
</File>
- <Int Name="Number of Energy Terms">98</Int>
+ <Int Name="Number of Energy Terms">80</Int>
<String Name="log">Current ref_t for group Water: 25.7
Current ref_t for group Lipid: 25.8
dVbonded/dl dVrestraint/dl Constr. rmsd
1.21000e+01 1.22000e+01 0.00000e+00
- Constraint Virial (kJ/mol)
- 2.08000e+01 2.09000e+01 2.10000e+01
- 2.11000e+01 2.12000e+01 2.13000e+01
- 2.14000e+01 2.15000e+01 2.16000e+01
-
- Force Virial (kJ/mol)
- 2.17000e+01 2.18000e+01 2.19000e+01
- 2.20000e+01 2.21000e+01 2.22000e+01
- 2.23000e+01 2.24000e+01 2.25000e+01
-
Total Virial (kJ/mol)
2.26000e+01 2.27000e+01 2.28000e+01
2.29000e+01 2.30000e+01 2.31000e+01