Re: Dihedral Restraints during MD simulation

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Wed Apr 15 2009 - 13:49:29 CDT

Matthieu,

Other options that require no coding include using the ABF restraints
(in namd 2.6) or the colvars module (in 2.7b1).

Best,
Jerome

On Wed, Apr 15, 2009 at 2:18 PM, Sebastian Stolzenberg
<s.stolzenberg_at_gmail.com> wrote:
> 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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