[gmx-users] Energy drift problem
feenstra at chem.vu.nl
Thu Jul 22 12:20:11 CEST 2004
xzp02 at mails.tsinghua.edu.cn wrote:
> Thanks a lot for your helpful explanation, so maybe the drift can not be
> suppressed during such a long time? And will the drift always be positive? because
> I have seen some cases with negative total energy drift (decreasing).
The sources of drift I mention all add energy to the system.
Constraints (e.g. for bond lengths) can add or remove energy (as far as
I understand it - I'm not an expert on that).
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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