[gmx-users] Energy drift

Xiaobin Cao xcao at lsu.edu
Mon Aug 18 22:39:39 CEST 2014

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?


Xiaobin Cao
Dept of Geology & Geophysics
E235, Howe-Russell Geosciences Complex,
Louisiana State University, Baton Rouge, LA 70803, U.S.A.

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