[gmx-developers] Implementation of Thole type potentials.

[Rafael R. Pappalardo]

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.

Sincerely,
		Rafael

--
Dr. Rafael R. Pappalardo
Dept. Physical Chemistry, Univ. de Sevilla (Spain)
e-mail: rafapa at us.es