Re: Dihedral Restraints during MD simulation

From: Sebastian Stolzenberg (s.stolzenberg_at_gmail.com)
Date: Wed Apr 15 2009 - 13:18:47 CDT

Bonjour Matthieu,

NAMD manual:
http://www.ks.uiuc.edu/Research/namd/current/ug.pdf
page 80

Let me know, if you need more example scripts to automatize things for
multiple dihedrals.

Also, maybe you could give us the specific error outputs you receive
from NAMD?

Cheers,
Sebastian

Matthieu Wilhelm wrote:
>
> Hello,
>
> I'm trying to fix a specific dihedral angle in my molecule during MD
> simulation. It seems to me that I should use TclForces. After
> many unsuccessful try, I'd like to know where I could find example
> scripts to follow.
>
> Thanks in advance,
> best regards
>
> Matthieu Wilhelm
>
>
>
>
>
> --------------------------------------------------------
> Matthieu WILHELM
> PhD. Student
> matthieu.wilhelm_at_ibcp.fr <mailto:matthieu.wilhelm_at_ibcp.fr>
>
> Institut de Biologie et Chimie des Protéines
> 7 passage du Vercors, Lyon 69367, France
>

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