Dear PyMOL users,
I'm wondering if anyone knows how exactly a selection is defined if you
utilize both the "bymol" and "within" commands together. For instance,
consider the following two selections:
1. "select closewats, wats within 3 of solute"
2. "select closewats, bymol (wats within 3 of solute)"
In the latter case, it seems to me that the distance cutoff imposed by
within is not by "closest atom" for each respective molecule (which is what
I actually want). Visually, I can see that the first selection includes
more total water molecules than the second selection. So what does the
distance cutoff refer to? The geometrical center? Center of mass? I
couldn't find anything on the PyMOL wiki that explains this.
Thanks,
Andrew
--
Andrew Kalenkiewicz
Biomedical Engineering M.S.E. '15
Cellular & Molecular Biology B.S. '13
University of Michigan, Ann Arbor
734-709-0355
aj...@umich.edu
------------------------------------------------------------------------------
Go from Idea to Many App Stores Faster with Intel(R) XDK
Give your users amazing mobile app experiences with Intel(R) XDK.
Use one codebase in this all-in-one HTML5 development environment.
Design, debug & build mobile apps & 2D/3D high-impact games for multiple OSs.
http://pubads.g.doubleclick.net/gampad/clk?id=254741911&iu=/4140
_______________________________________________
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
