[gmx-users] No. of solvent molecules around Solute
spoel at xray.bmc.uu.se
Thu Dec 23 09:07:27 CET 2004
On Thu, 2004-12-23 at 12:18 +0530, Alok wrote:
> Dear Gmx Users,
> I want to calculate number of Solvent
> Molecules around a specific atom of Solute (i.e. protein) with passes of
> I check the archive but i not found any posting related to my problem.
> I also tried g_sorient program but it doesnt help me.
> i am also intrested to calcule to number of solvent molecules which
> simultanously intract with two atoms of solute .
> like atom1---solvent-----atom2 .
> can anyone suggesd me suitable tool for my problem.
myabe you can do it by runnnig g_hbond twice, and the second time use
the index file that it produces.
> Thanks in advance.
> with regards,
> Alok Jain
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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