VMD-L Mailing List

From: Michael Doig (m.doig_at_sms.ed.ac.uk)
Date: Wed Jun 09 2010 - 05:25:25 CDT

I am wondering if it is possible to assign partial charges in VMD.

I read in an xyz coordinate file - I want to be able to select certain
atoms and assign a partial charge to these atoms. I then use topotools
to output my LAMMPS datafile.

Is it possible to assign partial charges to selected atoms in VMD, and
have this information incorporated into my LAMMPS data file which I
produce using topotools.

Thanks,
Michael Doig 

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PhD student
School of Chemistry
University of Edinburgh
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