Re: [AMBER] Making .mdl files for 1DRISM calculations

From: David A Case <>
Date: Wed, 18 Nov 2015 15:27:02 -0500

On Wed, Nov 18, 2015, Ella Gale wrote:
> I'm after DMSO to start with, and some ionic liquids ([EMIM][OAc]).

Let me just add something to what Tyler said: the Amber RISM codes have been
extensively tested for water and atomic ions (i.e. salt water), but much less
so for larger solvent molecules. Both the approximations that go into the
RISM idea, and the code's ability to obtain converged results, degrade rather
quickly as the number of atoms in the solvent molecule increases.

Upshot is that your example applications may or may not work--this is likely
to be research problem that will require a deep understanding of the codes
and theory, and not (just) a problem of understanding the file formats.


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Received on Wed Nov 18 2015 - 12:30:04 PST
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