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

[Berk Hess]

Hi,

There are two scripts make_gromos_rtp in the scripts directory which were used to convert Gromos AA topologies to rtp entries.

Cheers,

Berk 

----------------------------------------
> From: Stephane.ABEL at cea.fr
> To: gmx-users at gromacs.org
> Date: Thu, 14 Feb 2013 11:34:59 +0000
> Subject: [gmx-users] Re: GROMOS54A8 parameters in GROMACS format
>
> Hello,
>
> 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..
>
> Stephane
>
> ------------------------------
>
> 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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