[gmx-users] Multiple time step MD

[Mark Abraham]

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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