[gmx-users] Martini and Gromacs 3 and 4

[Tsjerk Wassenaar]

Hi Steve,

I think you are slightly confused about the reverse transformation routine,
which was implemented only in Gromacs 3.3.1. Martini works well with
Gromacs 4.* and should work with the upcoming version 5 too. As a sidenote,
there's a new reverse transformation routine, which doesn't require a
modified Gromacs version (and is faster, easier, and much more flexible ;))
- http://md.chem.rug.nl/cgmartini/index.php/tools2/resolution-transformation

Cheers,

Tsjerk



On Fri, Nov 22, 2013 at 8:18 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> On Fri, Nov 22, 2013 at 2:16 PM, Steve Seibold <stevesei at ymail.com> wrote:
>
> > Hello
> > I was under the impression that I needed Gromacs 3.3.1 to implement the
> > Martini FF. But as I have been looking at mdp files for Martini, I am
> > finding statements about this mdp file to be used for Gromacs 4. I must
> be
> > missunderstanding something here...Can I use Gromacs 4.5.4 to run Martini
> > FF?
> >
> >
> Sure. The only relevant changes in Gromacs there are in the way the force
> fields are organized, but MARTINI can certainly work in the newest Gromacs
> versions (even newer than 4.5.4).
>
> -Justin
>
> --
>
> ==========================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.