[gmx-users] supervised MD in Gromacs?

[João Henriques]

> It is not very honest of the algorithm authors to call it *unconstrained*
while they simply disregard motions that they do not like.

Thought exactly the same thing :)

/J

On Tue, Dec 8, 2015 at 1:45 PM, Vitaly V. Chaban <vvchaban at gmail.com> wrote:

> The only thing you need is to arrange the existing gromacs utilities into a
> script. Python, Perl, Bash languages do this very well.
>
>
> P.S. It is not very honest of the algorithm authors to call it
> *unconstrained* while they simply disregard motions that they do not like.
>
>
>
>
> On Tue, Dec 8, 2015 at 8:01 AM, Albert <mailmd2011 at gmail.com> wrote:
>
> > Dear:
> >
> > I noticed that several paper successfully captured the process of ligand
> > binding to a protein deep pocket in tens of ns time scale MD simulations
> > without any biased. It is a really impressive an useful method.
> >
> > I am just wondering can we do this in Gromacs?
> >
> > Thanks a lot
> >
> > Albert
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