I know that 3-D RISM with the Kovalenko-Hirata closure for solvent has been applied to and is available in the most recent AMBER package. [J. Chem. Theory Comput., 2010, 6 (3), pp 607–624] Pande did a study of MD applications of 3-D RISM this year [J. Phys. Chem. B, 2011, 115 (2), pp 319–328] specifically in regards to water.
I do not think that these equations are available in a Gromacs format yet. Gromacs is currently set up for the Generalized Born equations. Given the recent successes in RISM, I see no need to use other integral equation theory based approaches unless you want to solve the Poisson equation, as done in some older work. ~j ----- Original Message ----- From: "Sanku M" <msank...@yahoo.com> To: gmx-users@gromacs.org Sent: Thursday, April 14, 2011 7:06:04 PM Subject: [gmx-users] integral equation theory in gromacs? Hi, I was wondering whether there is any way in gromacs so that one can perform integral equation theory or RISM theory of a system . Sanku -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
