[gmx-users] integral equation theory in gromacs?

Jared Thompson thompsjj at purdue.edu
Fri Apr 15 06:25:40 CEST 2011

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.


----- Original Message -----
From: "Sanku M" <msanku65 at yahoo.com>
To: gmx-users at gromacs.org
Sent: Thursday, April 14, 2011 7:06:04 PM
Subject: [gmx-users] integral equation theory in gromacs?

  I was wondering whether there is any  way in gromacs so that one can perform integral equation theory or RISM theory of a system . 

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