[gmx-users] Help needed in using gmx select

Budheswar Dehury bude at kemi.dtu.dk
Fri Mar 29 14:05:42 CET 2019

Dear Gromacs Developers and Users,
I need a small help in GROMACS trajectory analysis. I want to define a selection i.e., 4Ang volume around two residues (from different chains X  and chain Y ) that make your binding site --- Within this selection I want count number of waters molecules along the trajectory (it's a lipid bilayer system with TIP3P and POPC).

How can I estimate the number of water molecules using gmx select and gmx dist or gmx mindist..through gromacs or VMD.

Looking forward to hear from you

Thanking You
Sincere Regards


More information about the gromacs.org_gmx-users mailing list