[gmx-users] Energy conservation in NVE
mark.j.abraham at gmail.com
Sun Dec 18 06:05:11 CET 2016
It's unclear from your description. See eg fig 3.5 from the reference
manual. Be sure you have not ignored grompp warnings.
On Sun, 18 Dec 2016 14:28 Michael Gilson <mgilson at ucsd.edu> wrote:
> 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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