[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 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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