[gmx-users] Solvent molecules within a certain distance of solute

Vishal Kumar Jaiswal vishal3990 at gmail.com
Wed May 22 05:37:20 CEST 2013

Hello gromacs users

I performed a 1 ns simulation of N-isopropylamide in water. Now i wish to
calculate the average no of water molecules(averaged over entire
trajectory) within a certain distance of solute and no. of  water molecules
that form H-bonds with solute.

Could you guide me as to what tools are appropriate for this

Undergraduate student

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