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 -- Stéphane Téletchéa, PhD. http://www.steletch.org Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig INRA, Domaine de Vilvert Tél : (33) 134 652 891 78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
