Dear All, Apologies for my ignorance. I need to know which solvent molecules are in the active site of an enzyme (HIV-PR). I use "tleap" in Amber to create a solvent waterbox in and around the enzyme.
I found the following command that seems to find the Water molecules in the active site: > sele resn WAT within 5 sele resi 25 (ASP25 is in the active site). Now I want to remove ALL other water/solvent molecules (those that are not selected). Is there a method to achieve a complement or inverse selection (to hightlight ALL other watermolecules that are not currently selected?) I am able save the selection, but that is a bit more tedious. Question: Is there an easy way in Pymol to achieve a "complement" or "inverse" selection of waters in a solvent box? Thanks alot and best wishes Gert Kruger UKZN email disclaimer: The contents of this e-mail may contain personal information, and/or privileged information, and/or confidential information. The information contained herein is therefore only meant for consumption by the recipient mentioned and for the purpose as specified in the body of the e-mail. Should you receive this e-mail in error kindly inform the sender of such by responding to the sender via a response e-mail and thereafter please delete the original e-mail received as well as the response e-mail. The University of KwaZulu-Natal e-mail platform is meant for business purposes (of the University) only and the University therefore does not accept any liability whatsoever that may arise from instances where such platform is utilised for personal reasons. Any views or opinions expressed in this e-mail represent those of the author and may not necessarily be binding on the University. The author of the e-mail may also not bind the University in any manner that may be construed from the contents of the e-mail unless such sender has been granted the requisite authority to do so by the University. _______________________________________________ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe
