[gmx-users] Energy drift
David van der Spoel
spoel at xray.bmc.uu.se
Tue Aug 19 06:51:53 CEST 2014
On 2014-08-18 22:24, Xiaobin Cao wrote:
> Dear all,
> I am looking into transport property in gas phase by GROMACS.
> For my system (e.g. pure N2 gas), the bond energy and conserved energy drift to high linearly with simulation time, while the average pressure drifts to low. Does anybody have similar experience or have some ideas on it? Is this a bug in GROMACS?
Depends on your simulation protocol. Gromacs can simulate for
microseconds without energy drift if the protocol is right.
> Xiaobin Cao
> Dept of Geology & Geophysics
> E235, Howe-Russell Geosciences Complex,
> Louisiana State University, Baton Rouge, LA 70803, U.S.A.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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