[AMBER] using GAFF with TIP3P model for simulation of solvated organic molecule

From: Andy Ballard <ballard.andy.gmail.com>
Date: Sun, 4 Mar 2012 15:19:22 -0500


I am simulating a small organic molecule, monoethanolamine, solvated in
explicit solvent. To describe monoethanolamine I chose the GAFF force
field, which I understand is standard for organic molecules. My question
is whether there is a standard water model to use in conjunction with GAFF.
 I have seen TIP3P + GAFF tested in the literature for biomembranes, with
generally good results.

Has GAFF been tested with any particular water models?

Thanks in advance for any insight.

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Received on Sun Mar 04 2012 - 12:30:02 PST
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