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...@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-requ...@gromacs.org. > -- 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-requ...@gromacs.org.
