[gmx-developers] Implementation of Thole type potentials.

[David van der Spoel]

Rafael R. Pappalardo wrote:
> Hi,
> I have read a few papers by Xantheas et al. where they describe some water 
> potentials called TTM2. There are several variants, TTM2-R (rigid), TTM2-F 
> (flexible) even a TTM2.1-F. In general they are 2-body interaction 
> potentials. I wonder if the inclusion in GROMACS it's easy. Could anybody 
> offer any advise?
> There are publicly available Fortran routines which compute the energy and 
> derivatives.
It's already in 3.3, but we haven't been able to reproduce literature 
data, most notable recent paper fro Benoit Roux about polarizable ethanol.
See attached for an example (which doesn't work well). The 3.3 manual 
*will* have info on it.


> 
> Sincerely,
> 		Rafael
> 
> --
> Dr. Rafael R. Pappalardo
> Dept. Physical Chemistry, Univ. de Sevilla (Spain)
> e-mail: rafapa at us.es
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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