[gmx-developers] One more correction for Amber FF

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Sun Apr 17 00:11:40 CEST 2011


Have you tried to email Eric Sorin (cc'ed in this email) to ask about this?
I suspect he could explain better.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

> From: Igor Leontyev <ileontyev at ucdavis.edu>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Sat, 16 Apr 2011 17:48:05 -0400
> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
> Subject: [gmx-developers] One more correction for Amber FF
>> On 2011-04-15 23.06, Igor Leontyev wrote:
>>> Current vdW parameters of Amber TIP3P water (OW atom) are slightly
>>> different from those in Sorin's Amber port: "3.15076e-01 6.35968e-01".
>>> Later are in excellent agreement with the original amber TIP3P
>>> parameters:
>>> R*=1.7683 A and Eps= 0.1520 Kcal/mol.
>> Sorry but can you be more specific? Is there a new parameterization of
>> TIP3P in Amber? For which force fields?
> OW parameters in gromacs port of amber (all versions 94-03) differ from the
> parameters in the original Amber program. Suggested correction in
> amberXX.ff/ffnonbonded.itp:
> ;OW           8      16.00    0.0000  A   3.15061e-01  6.36386e-01
> OW           8      16.00    0.0000  A   3.15076e-01  6.35968e-01
> Igor Leontyev
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