VMD-L Mailing List

From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Fri Sep 08 2006 - 18:53:11 CDT

Hi,

I've been trying to find out how to put the atomic charges of each
atom in my system into the B column of a pdb file. I'll try out the
ionize plugin, but it needs a pdbq-formatted file. The problem is that
I haven't found out how to achieve this. I already have both pdb and
psf files created with psfgen. All comments will be kindly
appreciated!

Thanks!
Michel