[gmx-users] tip5p.itp in Charmm
mark.abraham at anu.edu.au
Fri Sep 10 01:26:49 CEST 2010
----- Original Message -----
From: Mark Abraham <mark.abraham at anu.edu.au>
Date: Friday, September 10, 2010 8:59
Subject: Re: [gmx-users] tip5p.itp in Charmm
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> ----- Original Message -----
> From: Yao Yao <yao0o at ymail.com>
> Date: Friday, September 10, 2010 6:05
> Subject: [gmx-users] tip5p.itp in Charmm
> To: gmx-users at gromacs.org
> > Hi,
> > I am running charmmm force field (ff) in gmx 4.5 version and
> > just trying on tip5p water model in it. Unfortunately I only
> > find tip5p.gro is in the ff, not tip5p.itp file. Can anyone help
> > me with hints on constructing it?
> You can copy the tip5p.itp files from any of the other force fields. I'll fix the error in the development version.
Actually it's more complex than that. I've made a tip5p.itp plus supporting changes in git release-4-5-patches by analogy with AMBER03's TIP5p and CHARMM's TIPp. You can download and install that (see webpage) and just copy the charmm27.ff directory to your working directory to get access to tip5p, or wait for GROMACS 4.5.2.
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