[gmx-users] script to convert the TIP3P water model into TIP4

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Mon Sep 23 11:02:50 CEST 2013


Because I want to compare the simulation results (essentially water dynamic) with previous simulations of reverse micelles, micelles carried out with the same water model. 



Message: 8
Date: Mon, 23 Sep 2013 10:45:56 +0200
From: "Dr. Vitaly Chaban" <vvchaban at gmail.com>
Subject: Re: [gmx-users] script to convert the TIP3P water model into
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
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I am confused. Why do you want 4-sites water?

Dr. Vitaly V. Chaban

On Mon, Sep 23, 2013 at 10:36 AM, ABEL Stephane 175950
<Stephane.ABEL at cea.fr> wrote:
> Hello all,
> It is not a gromacs problem "per se", but I hope that some gromacs users can help me. I would to do simulations of phospholipid bilayers with the TIP4P/2005 water model. I have downloaded in the Klauda's website several bilayer starting conformations. However, since CHARMM uses the TIP3 water model, I am confused to convert the water coordinates into a water four sites. Does somebody has a little script to share with me that can help me?
> Thank you for kindly help
> Stephane
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