[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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