Re: Dihedral scan in NAMD?

From: Peter Freddolino (beakerbreaker_at_gmail.com)
Date: Mon Jun 23 2008 - 15:02:14 CDT

Hi Kamilla,
the simplest solution is just to write separate pdb files (say, in a
loop in vmd) for each of the points you're interested in and then do
runs starting from each of those -- there isn't a built-in way in namd
of doing this.
Best,
Peter

Kamilla Kopec wrote:
> Dear NAMD users,
>
> Does anyone know a simple way to do a dihedral scan in NAMD? I know
> how to fix and constrain specific atoms. How would I scan round a
> chosen dihedral in e.g. 10 degree increments while keeping others fixed?
>
> Best Regards
>
> Milla
>
>
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