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

From: Jason Swails <>
Date: Sun, 4 Mar 2012 20:46:13 -0500

GAFF was designed to be compatible with the standard Amber force fields, so
you should be able to use any water model with it that you would use with
Amber, as far as I know (e.g., TIP3P, TIP4P, TIP4Pew, SPC, etc).


On Sun, Mar 4, 2012 at 3:19 PM, Andy Ballard <> wrote:

> Hi,
> 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.
> Andy
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Sun Mar 04 2012 - 18:00:02 PST
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