________________________________ From: Wycliffe Omwansu [womwa...@gmail.com] Sent: Saturday, August 11, 2018 7:29 AM To: Ullmann, Thomas Subject: Binding cavity analysis
Hi, I have a 2 microsecond trajectory of protein-ligand system. I want to calculate 3 things: 1. Time series of number of water molecules in binding cavity. 2. Volume evolution of in the binding cavity. 3. Water surface density evolution in the cavity. How can I go about it using gromacs? Thank you. Wycliffe -- 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.