[gmx-users] Solvent molecules within a certain distance of solute
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
> Undergraduate student
> gmx-users mailing list gmx-users at gromacs.org
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users