From: Nguyen, Crystal <>
Date: Wed, 12 Aug 2015 18:01:26 +0000

Hi Thomas,

Indeed we are writing a paper together with Tyler Lucko who was the main Amber RISM developer on comparison between GIST and 3D-RISM. 3D-RISM does give significant different results than GIST especially for thermodynamics because GIST computes and output the energy and entropy on a voxel basis for a whole water molecule. Instead, 3D-RISM partitions these terms into atomic contribution, that is for oxygen and hydrogen atoms.

Tyler, please feel free to comment.

From: Thomas Fox []
Sent: Wednesday, August 12, 2015 8:36 AM
Subject: [AMBER] GIST vs. 3D-RISM


   as a follow-up to my previous post: are there any opinions about using GIST
   vs. 3D-RISM (apart from computational cost), other than 3D-RISM gives a
   clearly static picture (one uses just a single protein structure / snapshot)
   whereas GIST is able to incorporate some aspects of flexibilty - although
   usually the protein is more or less restrained to a single structure as
   well...anybody done or published a comparison of the two methods?

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