[gmx-users] Water models for amber03

Berk Hess gmx3 at hotmail.com
Thu Apr 2 14:42:13 CEST 2009


CHARMM will be included and fully supported in Gromacs 4.1.
AMBER on the other hand is provided as an external package.
This is mainly because is requires some residue renaming and other stuff
that pdb2gmx does currently does not support.
We want to support it, but we anyhow want to completely rewrite pdb2gmx,
so this might take some time.

Since AMBER is not included in the Gromacs package, the water itp files
have no AMBER specific stuff them.

Currently the proper way to use water models with AMBER in Gromacs is
to replace the include in the top file; e.g. for e.g. tip3p:
#include "tip3p.itp"
#include "ffamber_tip3p.itp"

Sorry for the inconvenience,


Date: Thu, 2 Apr 2009 11:04:56 +0100
From: alanwilter at gmail.com
To: gmx-users at gromacs.org
Subject: [gmx-users] Water models for amber03

I was reviewing *.itp from GMX 4.0.4 and found that we now have  _FF_CHARMM in, e.g., tip3p.itp and spc.itp, but not in spce.itp, why not? Was it forgotten? Anyone would kindly know something about it?

Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.


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