From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
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?
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 akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu 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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