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

Erik Marklund erikm at xray.bmc.uu.se
Wed May 22 09:46:14 CEST 2013

g_hbond and g_hbond -contact


On 22 May 2013, at 05:37, Vishal Kumar Jaiswal <vishal3990 at gmail.com> wrote:

> 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
> Vishal
> Undergraduate student
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