Re: Generating topology files for crystalline materials

From: Axel Kohlmeyer (
Date: Sun Feb 10 2013 - 16:05:16 CST

On Sun, Feb 10, 2013 at 10:58 PM, FX <> wrote:
> One final (I hope) question: is the list of bonds and dihedral required in the psf file, or can NAMD rebuild it itself? I ask because it could save me time to only write bonds and improper dihedrals.

i don't think so.

both psfgen and topotools should be able to build angles and dihedrals
from the bond topology.


> Thanks,

Dr. Axel Kohlmeyer
International Centre for Theoretical Physics, Trieste. Italy.

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