Talal E. AlOtaibi wrote:
Thank you Justin,
It works well with freezing option.
Last question, Can I freeze points before doing the energy minimization?
You can't freeze before EM (because you aren't actually running anything), but
during EM, yes.
-Justin
--
=
users@gromacs.org
> Subject: Re: [gmx-users] Problem with Position Restraints (before
running SMD)!
>
>
>
> Talal E. AlOtaibi wrote:
>
> >
> > ; Position restraint for each water oxygen
> > [ position_restraints ]
> > ; i funct fcxf
Talal E. AlOtaibi wrote:
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcxfcyfcz
11 1000 1000 1000
13301 1000 1000 1000
14261 1000 1000 1000
14371 1000
Talal E. AlOtaibi wrote:
Hi guys,
When I did my SMD simulation by applying load to a certain group of
atoms and fixing certain atoms by modifying the topology file, the
points that i have fixed moved from there original position. I don't
know what the problem is!
Any suggestion!
Posi
Hi guys, When I did my SMD simulation by applying load to a certain group of
atoms and fixing certain atoms by modifying the topology file, the points that
i have fixed moved from there original position. I don't know what the problem
is! Any suggestion! To make what I was doing clear, I st
5 matches
Mail list logo
