[gmx-users] Multiple time step MD

[Joan Clark Nicolas]

Ok, thanks!
On 13 Nov 2015 18:23, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:

> Hi,
>
> Not yet. There's some interest around, but the MD loop is pretty much a
> disaster zone at this time...
>
> Mark
>
> On Fri, 13 Nov 2015 18:31 Joan Clark Nicolas <joan.clark88 at gmail.com>
> wrote:
>
> > Dear gmx users,
> > I would be interested in running MD calculations using multiple time step
> > integration as described in
> > http://onlinelibrary.wiley.com/doi/10.1002/wcms.3/abstract .
> >
> > I have searched for documentation about it but everything I have found so
> > far is a post from 2010 saying that the core developers were not much
> > interested. Is there any chance that they have changed their mind since
> > then?
> >
> > Thanks!
> >
> > PS: I have tried using Virtual Sites as well, but it becomes troublesome
> > when running MD on protein-ligand complexes...
> >
> > *Joan Clark i Nicolas*
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