[gmx-users] Number of ligand contacts over the trajectories

anu chandra anu80125 at gmail.com
Mon Oct 14 08:07:35 CEST 2013

Dear Gromacs users,

I am working with protein-ligand interaction. I would like to calculate the
number of contacts ligand make with the protein within a specific cut off (
say within 3.5 to 4.5 angstroms), along the simulation trajectories. Is
there any Gromacs analysis script, which can help me with doing this

Thanks in advance


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