Subject: Re: CCL:MD parameters from ab initio

From: [email-masked] (Pascal HEBANT)
Date: Wed, 28 Feb 1996 09:19:25 +0100

At 18:57 27/02/96, Christoph Heidelbach wrote:
>Hallo everybody out there,
>
>I am searching for some information about the evaluation of force field
>parameters for molecular dynamics from ab initio or semiempirical calculations.
>What I am looking for is how to fit atomic charges and
>Lennard-Jones-parameters.
>Any answers will be greatly appreciated and I will summerize all replies.
>
>Best regards.
>
>Christoph
>

We have done something like that in our lab : we have computed pair
potential function of Born Huggins Mayer type with DMol calculations :
Point energies are performed for the 2 atoms involved in the potential with
fixed geometry. Then, a curve fitting (with Kaleidagraph) allowed us to
obtain the parameters.
See e.g.  Roullet, G., J. J. Legendre, et al. (1994). "Ab-initio and
molecular dynamics studies of molten NaCl Graphite interfaces." Molten Salt
Forum 1-2: 105-116.

Hope this helps you

Pascal

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Pascal HEBANT

Laboratoire d'Electrochimie et de Chimie Analytique
Ecole Nationale Superieure de Chimie de Paris
11 rue Pierre et Marie Curie
75005 Paris FRANCE

tel: 33 (1) 44 27 66 94                             fax: 33 (1) 44 27 67 50

http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html
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