[gmx-users] No. of solvent molecules around Solute

Fabian Boes 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.




Fabian Bös

Institute of Technical Biochemistry
University of Stuttgart / Germany

Phone:   +49-711-6857481
Fax:     +49-711-6853196
Email:   fabian.boes at itb.uni-stuttgart.de


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