Dear pymol users, I would like to obtain with Pymol (v1.3) the number of urea molecules in the first shell of a peptide. To do this I have defined the object urea as following
select UREA, resn URE and used the following cutoff for the first hydration shell: select UREA_firstshell, UREA within 3.5 of peptide And finally used the command: print cmd.count_atoms("UREA_firstshell") to obtain the number of atom at the distance of 3.5 A from the peptide. Of course, these commands work well, but my aim is to obtain the number of molecules instead of the number of atoms. How to do that ? For info, urea has 8 atoms. Thank you for you help Stephane ------------------------------------------------------------------------------ Got visibility? Most devs has no idea what their production app looks like. Find out how fast your code is with AppDynamics Lite. http://ad.doubleclick.net/clk;262219671;13503038;y? http://info.appdynamics.com/FreeJavaPerformanceDownload.html _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net