[gmx-users] Total time of ligand in active site

[Mark Abraham]

Hi,

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.

Mark

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,
>
> Akash
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>