[gmx-users] Total time of ligand in active site
mark.j.abraham at gmail.com
Thu Feb 7 16:37:29 CET 2019
Sure, count the number of frames where the position of ligand atoms is
suitably close to the active site. There are definitely good and bad ways
to define that criterion, however.
On Thu, 7 Feb 2019 at 10:18 Pandya, Akash <akash.pandya.15 at ucl.ac.uk> wrote:
> Hi all,
> I wanted to find out if there was a way of calculating the total time a
> ligand was present in the active site during the MD simulation?
> Many thanks,
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