[gmx-users] Energy drift problem

[Anton Feenstra]

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).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|