Dear List In a crystal structure, there are usually a number of relevant crystal waters, as well as water molecules on the surface. In our approach, we model the protein structure within a dielectric continuum, so surface water molecules are not required (to save computer time). However, waters in the interior should remain in our model. How could we discard the surface waters while keeping the internal waters?
Thanks for any feedback. Martin ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ 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
