[gmx-users] ligand binding sampling

Mark Abraham mark.j.abraham at gmail.com
Sun Mar 16 14:36:01 CET 2014

Generating lots of samples with the correct  distribution is hard. If it
wasn't, we'd all be doing something else! You may want to consider methods
such as those implemented in PLUMED.

On Mar 16, 2014 9:42 AM, "Albert" <mailmd2011 at gmail.com> wrote:

> Hello:
> I am going to study how ligand bind to the binding pocket of a protein
> from bulk environment. I noticed that De.Shaw Research used 10 us long time
> scale MD simulations for this purpose. I am just wondering, besides such
> time consuming method, is there any alternative methods in Gromacs?
> thank you very much.
> best
> Albert
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