Subject: classical md nwchem input

From: "Sergio M. Vechi" <[email-masked]>
Date: Fri, 25 Jan 2002 17:04:40 -0300

Dear CCL Members,

I have some experience in molecular dynamics (md) simulations with my
own
programs and just now I become a NWChem user.

I want to perform a classical NVE md simulation for pure
liquids/mixtures with
NWChem. I have the force field parameters: bond angles, bond lenghts,
site charges
and Lennard Jones parameters of the models. I can write the molecular
cartesian
coodinates too.

I would appreciate your help in the construction of a NWChem input file
since
there are some information regarding user defined models that I could
not find
in the Tutorial/User Documentation.

Thanks in advance,

S M Vechi