[gmx-users] Is there any way to count the number of water molecules around a ligand during simulation of its binding pathway?

Hassan Aaryapour hassan.gromacs at gmail.com
Thu Nov 22 17:57:18 CET 2018

Dear Gromacs Users
I would like to calculate the presence of water molecules number as a
function of time, around a ligand during binding to its pocket from a
trj.xtc file.
How can I do it by Gromacs or any other program?

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