Since I also use the pull code on these systems (while not using the
free energy code), I tested that system and verified that, for my
system, the tip4p-based Coulomb (SR) discrepancy does not appear to
result when the pull code is used in gromacs 4.0.3.
With pull code and using energygrps = System:
Energies (kJ/mol)
Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
1.45925e+03 5.76366e+02 5.07995e+02 7.02412e+02 6.05631e+03
LJ (SR) LJ (LR) Disper. corr. Coulomb (SR) Coul. recip.
2.89037e+05 -6.95173e+03 -2.44860e+03 -1.91197e+06 -2.16432e+05
COM Pull En. Potential Kinetic En. Total Energy Temperature
3.39203e+02 -1.83913e+06 5.96331e+03 -1.83316e+06 6.77985e+00
Without pull code and using energygrps = System:
Energies (kJ/mol)
Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
1.45925e+03 5.76366e+02 5.07995e+02 7.02412e+02 6.05631e+03
LJ (SR) LJ (LR) Disper. corr. Coulomb (SR) Coul. recip.
2.89037e+05 -6.95173e+03 -2.44860e+03 -1.91197e+06 -2.16432e+05
Potential Kinetic En. Total Energy Temperature Pressure (bar)
-1.83947e+06 5.96331e+03 -1.83350e+06 6.77986e+00 -1.05997e+04
Without pull code and using energygrps = DPC SOL:
Energies (kJ/mol)
Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14
1.45925e+03 5.76366e+02 5.07995e+02 7.02412e+02 6.05631e+03
LJ (SR) LJ (LR) Disper. corr. Coulomb (SR) Coul. recip.
2.89037e+05 -6.95171e+03 -2.44860e+03 -1.91197e+06 -2.16432e+05
Potential Kinetic En. Total Energy Temperature Pressure (bar)
-1.83947e+06 5.96332e+03 -1.83350e+06 6.77986e+00 -1.05997e+04
Chris.
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