[gmx-users] Making easy position restrain

Hector Mrz-Seara Monne hseara at netscape.net
Mon Nov 8 12:38:29 CET 2004

thanks I'll try to reduce then the time steep to 2fs and see what's 
going on. You know otherwise if there's the possibility of playing with 
the initial velocities generator number to try to start from another 
configuration that doesn't follow the same auto destroy dynamics path.

Thanks in advance. Hector

x.periole at chem.rug.nl wrote:

> 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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