[gmx-users] Re: GROMOS54A8 parameters in GROMACS format

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Thu Feb 14 12:34:59 CET 2013


Yeap, I  have seen the links on ATB. Indeed, the conversion  of  the bonded terms (in this file 54a8.ifp ?) will be not too hard, but it is not the case for the AA  topology  where several changes were done. 

So any help will be appreciate..



Message: 5
Date: Thu, 14 Feb 2013 11:18:17 +0100
From: "lloyd riggs" <lloyd.riggs at gmx.ch>
Subject: Re: [gmx-users] GROMOS54A8 parameters in GROMACS format
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <20130214101817.72310 at gmx.net>
Content-Type: text/plain; charset="utf-8"

Dear Stephane Abel,

Theres a link I on the gromacs web site to ATB, or you can google it.  If it is not in Gromacs format you can just write a couple 6 liner scripts to re-format it by parsing into the gromacs format,

Stephan Watkins

-------- Original-Nachricht --------
> Datum: Wed, 13 Feb 2013 21:25:33 +0000
> Von: ABEL Stephane 175950 <Stephane.ABEL at cea.fr>
> An: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
> Betreff: [gmx-users] GROMOS54A8 parameters in GROMACS format

> Hello all,
> Does somebody know where i can find  the latest GROMOS force field (i.e.
> GROMOS54A8) described in [1]  in the GROMACS format (gromos54a7.ff) ?
> [1] Reif et al. J. Chem. Theory Comput. 2013, 9, 1247???1264 doi:
> http://pubs.acs.org/doi/citedby/10.1021/ct300156h
> Thank you
> Stephane


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