[gmx-users] tip5p.itp in Charmm

Mark Abraham 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 TIP[34]p. 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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