use the `alter` command to set `formal_charge`: alter sele, formal_charge=0 alter sele, formal_charge=1 alter sele, formal_charge=-1
Cheers, Thomas On Mon, Jul 26, 2010 at 7:34 PM, Davide Cruz <davide.r.c...@gmail.com> wrote: > Hello there, > > Is there a command to change the charge of a picked/selected atom? I want to > write a script that adds different protonation states to each molecule of a > (large) library, and the best method I know is changing the charge of a > picked atom, and then using h_fill to add the hydrogen atoms. But I don't > know the command to change the charge and now I'm stuck. > > Please help > > Thanks > > Davide Cruz ------------------------------------------------------------------------------ The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm _______________________________________________ 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
