[gmx-users] Energy conservation in NVE

Michael Gilson mgilson at ucsd.edu
Sun Dec 18 04:28:03 CET 2016

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?

Mike Gilson

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