[gmx-users] TIGER2 implementation in GROMACS

[João M. Damas]

I guess you'll have to become a "NAMD person" ;-)

On Tue, Sep 23, 2014 at 2:22 PM, João Henriques <
joao.henriques.32353 at gmail.com> wrote:

> Ok, I see what you mean. Thanks anyway.
>
> Best regards,
> João
>
> On Tue, Sep 23, 2014 at 1:49 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > I don't know of anyone with such plans. It wouldn't be hard for the right
> > person, but that goes for dozens of things such a person could do... :-)
> >
> > Mark
> >
> > On Tue, Sep 23, 2014 at 1:46 PM, João Henriques <
> > joao.henriques.32353 at gmail.com> wrote:
> >
> > > Dear all,
> > >
> > > Short and fast: I'm interested in using/testing the TIGER2*** method,
> > > currently implemented in NAMD, but I'm what you would call a "GROMACS
> > > person". Are there any plans to implement it for GROMACS in the near
> > > future? Is this something that has been discussed among the developers
> at
> > > some point?
> > >
> > > This might come in handy for quite a few other people besides me, thus
> my
> > > inquiry.
> > >
> > > *** Citing the paper: "TIGER2 is a next-generation REMD method that
> > offers
> > > more efficient sampling compared to the original REMD method by
> reducing
> > > the number of replicas required to span a given temperature range."
> DOI:
> > > 10.1016/j.cpc.2010.09.011
> > >
> > > Best regards,
> > > João
> > > --
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-- 
João M. Damas
PhD Student
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal
Tel:+351-214469613