[gmx-users] Energy conservation in NVE

[Michael Gilson]

For NVE simulations of a protein-ligand system in water, with 
lincs-iter=4 and lincs-iter=5, we see ongoing, linear energy drift with 
slopes of about -0.02 kJ/mol/ps and 0.01 kJ/mol/ps, respectively. Is 
this about what you'd expect, or can we aim for better?

Thanks,
Mike Gilson