[gmx-users] Making easy position restrain
Xavier Periole
x.periole at chem.rug.nl
Mon Nov 8 13:17:16 CET 2004
Hector Mrz-Seara Monne wrote:
> Thanks a lot, it has clarify my problem now everything works, but know
> I have problems with a steep of 3fs that without restrains wasn't
> present, the system crash after a 1,5 ps. This is normal?
You might be applying restrains on a system that has strong forces
between some particules.
The force field would try to decrease those forces whereas the restrain
force the system to
stay on the original positions. On top of it the 3fs might be too big to
discribe the system
under those forces ....
XAvier
--
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Xavier Periole - Ph.D.
Dept. of Biophysical Chemistry / MD Group
Univ. of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands
Tel: +31-503634329
Fax: +31-503634800
email: x.periole at chem.rug.nl
web-page: http://md.chem.rug.nl/~periole
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