[gmx-developers] Implementation of Thole type potentials.

Rafael R. Pappalardo rafapa at us.es
Thu Mar 30 09:48:42 CEST 2006

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 


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

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