Hi Stephane,
just to finish with this story, I took the value 54 determined in
(Hunenberger & van Gunsteren,1998,J Chem Phys; Smith & van Gunsteren,
1994, J Chem Phys), that has been updated to 61 since then. But as
stated by Berk and Lars it will hardly make any difference in the
properties I'm interested in.
Ciao,
Patrick
Stéphane Téletchéa a écrit :
Patrick Fuchs a écrit :
Hi Gromacs users,
I have a few questions related to solvation free energy calculation via
thermodynamic integration.
#ifdef FLEX_SPC
#include "flexspc.itp"
#else
#include "spc.itp"
#endif
coulombtype = generalized-reaction-field
rcoulomb = 1.4
rvdw = 1.4
epsilon_rf = 54.0
I cannot state for other parameters, but i'm surprised for the
(relatively?) low value for epsilon_rf used here.
For instance in Geerke and van Gunsteren (ChempPhysChem 2006, 7,
674-678), the value used for reaction-field (not generalized) is 61 for
SPC water (referring to Heinz, van Gunsteren & Hunenberger, J Chem Phys
2001, 115, p1125-1136).
Is this value a special case for 'generalized-reaction-field' ?
Thanks in advance for clarifications.
Stéphane
--
_______________________________________________________
Patrick FUCHS
Equipe de Bioinformatique Genomique et Moleculaire
INSERM U726, Universite Paris 7
Case Courrier 7113
2, place Jussieu, 75251 Paris Cedex 05, FRANCE
Tel : +33 (0)1-44-27-77-16 - Fax : +33 (0)1-43-26-38-30
E-mail : [EMAIL PROTECTED]
Web Site: http://www.ebgm.jussieu.fr/~fuchs
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