[gmx-users] force field to freeze/evaporate

Berk Hess gmx3 at hotmail.com
Fri Sep 17 22:12:55 CEST 2010


Of the "cheap" models I would think tip4p 2001 is the best.
This has been parametrized to reproduce the phase diagram of water
and does surprisingly well.


> From: vvchaban at gmail.com
> Date: Fri, 17 Sep 2010 16:01:50 -0400
> To: gmx-users at gromacs.org
> Subject: [gmx-users] force field to freeze/evaporate
> Hi all,
> Sorry for my a bit off-top message. Does anybody know the force field
> model for water (polarizable/non-polarizable) that can reproduce the
> temperatures of liquid freezing/evaporation? For other common liquids,
> such models are also of interest. Thanks a lot. ~Vitaly
> -- 
> Dr. Vitaly V. Chaban
> Department of Chemistry
> University of Rochester
> Rochester, NY 14642,
> United States of America
> -- 
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