[gmx-users] Help needed using gmx select of GROMACS
bude at kemi.dtu.dk
Thu Mar 28 13:55:12 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
bude at kemi.dtu.dk<mailto:bude at kemi.dtu.dk>
2800 Kgs. Lyngby
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