Hello Is it possible to calculate Born solvation energies of ions with GROMACS using free energy pertubation methods, e.g as it is described in David Mobley's tutorial? And if so,how the electrostatics should be treated: RF or PME?
>From a single step pertubation it seems that RF is closer to what somebody >might expect from the Born formula for CL- ion with ~1.6 Ang as radius. But I am not sure... Thanks in advance. Best wishes George Dr. George Patargias Polymer IRC Group University of Leeds Leeds, LS2 9JT, UK _______________________________________________ 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
