Subject: [Q] Empty force field for pure electrostatics

From: [email-masked] (Alain Kessi)
Date: Thu, 7 Sep 1995 17:28:08 +0200

Hi everybody,

After doing a DFT calculation on a molecule, I would like to look at the
purely electrostatic effects. Is there an easy way to do this
using the Discover software? Since I'm not very familiar with defining
my own force fields, could somebody point out to me what parts of the
*.frc file I need to change/drop/add so the only interactions which
will be taken into account will be the Coulomb interactions between the
point charges?

In addition, how can I assign the charges to the atoms using Mulliken
charges computed in DMol/DSolid? What intermediate file format would
I need to create and read into Insight? If I write a car/mdf pair of
files and read in the molecule from them, will the charges read from the
mdf file be used?

I realize that it's overkill to use Discover for the job. Maybe
someone can point me to a public domain code for point charge
electrostatics (periodic and molecular)?

Thanks for any help! Best regards,

Alain

--
Alain Kessi ([email-masked])
Paul Scherrer Institut, Zuerich, Switzerland