[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 ....
More information about the gromacs.org_gmx-users