Denis, Sorry, PyMOL only has protein charges coded at present. Perhaps the APBS project's pdb2pqr utility might be able to assign charges to canonoical ligands (such as ATP)?
http://apbs.sourceforge.net Cheers, Warren > -----Original Message----- > From: Chaix Denis [mailto:denis.ch...@cbs.cnrs.fr] > Sent: Monday, May 18, 2009 9:10 AM > To: pymol-users@lists.sourceforge.net > Subject: [PyMOL] vacuum electrostatics > > Dear users > > I'm trying to compare the electrostatic charge surface of my protein > with and without ligand, by using the command "generate vacuum > electrostatics". > that's works fine for the protein without ATP but that doesn't work with > the ligand.The surface obtaine doesn't take account the ligand > > thanks > > -- > CHAIX Denis > > Centre de Biochimie Structurale > INSERM U554/CNRS 5048 > 29 rue de Navacelles > F-34090 Montpellier, France > Tel: 33 4 67 41 77 21 > Fax: 33 4 67 41 79 13 > e-mail:denis.ch...@cbs.cnrs.fr > http://www.cbs.cnrs.fr > > > ------------------------------------------------------------------------ -- > ---- > Crystal Reports - New Free Runtime and 30 Day Trial > Check out the new simplified licensing option that enables > unlimited royalty-free distribution of the report engine > for externally facing server and web deployment. > http://p.sf.net/sfu/businessobjects > _______________________________________________ > PyMOL-users mailing list > PyMOL-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/pymol-users > > > ------------------------------------------------------------------------------ Crystal Reports - New Free Runtime and 30 Day Trial Check out the new simplified licensing option that enables unlimited royalty-free distribution of the report engine for externally facing server and web deployment. http://p.sf.net/sfu/businessobjects _______________________________________________ PyMOL-users mailing list PyMOL-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/pymol-users
