[gmx-users] No. of solvent molecules around Solute
fabian.boes at itb.uni-stuttgart.de
Tue Jan 4 10:37:15 CET 2005
>> 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.
The following post was taken from the AMBER mailing list (17.12.2004):
> I just finished a code that scans MD trajectories to identify,
>characterize and visualize (using VMD) water networks, even for fast
>exchange water molecules. I would appriciate any feedback on this. It's
>still experimental so bugs could be present. Please mail any response
>to sanjeev at mbu.iisc.ernet.in
>It is available at: http://www.geocities.com/dviip/
>Thanking in advance,
I had a look at the homepage but did not had the time to test the
program itself. But from what is written there it may be suitable for
your needs. If you give the program a try i would be happy if you could
share your experience.
Institute of Technical Biochemistry
University of Stuttgart / Germany
Email: fabian.boes at itb.uni-stuttgart.de
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