Re: conskfile

From: Axel Kohlmeyer (
Date: Sat Aug 30 2008 - 13:33:07 CDT

On Sat, 30 Aug 2008, Shultz, Jack wrote:

JS> Is there a script for generating a conskfile for NAMD?

hi jack,

you can use VMD for that.
just load a regular coordinate pdb file
create an atom selection for the atoms that
you want to contrain and then set, e.g., their
"beta" value to the respective force constant
and write it out again.

should be explained in one of the namd-related tutorials.



Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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