[gmx-users] Energy drift

[Xiaobin Cao]

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?



Thanks.

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