[gmx-users] supervised MD in Gromacs?
Vitaly V. Chaban
vvchaban at gmail.com
Tue Dec 8 13:45:51 CET 2015
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:
> 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
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