[gmx-users] Porting to Gromacs of Parmbsc1

[Mark Abraham]

Hi,

Not to my knowledge, but at the page you linked, BSC recommends using
AmberTools and ACPYPE...

Mark

On Mon, 15 Feb 2016 15:18 Sarath Chandra <sarathchandradantu at gmail.com>
wrote:

> A forcefield on Parmbsc1 is out and it has reportedly fixed some issues
> with DNA structures
>
> http://www.nature.com/nmeth/journal/v13/n1/full/nmeth.3658.html
> http://mmb.irbbarcelona.org/ParmBSC1/help.php?id=download
>
> Is there a script to convert lib and frcmod files to a newFF.ff directory
> and then check the forcefield for validation?
>
> Regards,
>
> Sarath
>
>
>
>
>
> Validating would be running some test systems
>
> On 14 February 2016 at 20:24, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Nobody's working on it to my knowledge, but if a forcefield has been
> > published, seems likely to be of use to multiple people, and a validation
> > script can show it works correctly with respect to the reference
> > implementation, then we'll consider it for inclusion in GROMACS.
> >
> > Mark
> >
> > On Sun, 14 Feb 2016 14:39 Sarath Chandra <sarathchandradantu at gmail.com>
> > wrote:
> >
> > > I wish to use Parmbsc1 for DNA simulations. Are there any timelines to
> > port
> > > Parmbsc1 into Gromacs along with amber14sb?
> > >
> > > Regards,
> > >
> > > Sarath
> > > --
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