Re: [PyMOL] APBS with ions

2021-11-03 Thread Thomas Holder
Hi Kamil, The "Selection" field uses "polymer & ..." by default, which excludes ions. You can use a selection which includes ions instead, for example "all", "not solvent", or something like "(polymer | name CAL) & ...". Here an example that works for me: fetch 1rx1 alter elem Ca, resn="CAL" alt

[PyMOL] APBS with ions

2021-11-01 Thread Kamil Steczkiewicz
Hi, How to include Ca/Zn ions when using APBS built into Pymol? I'm switching to CHARMM in command line options; CHARMM has CAL and ZN2 atoms already defined in the DAT file. But there's still no difference in electrostatics maps with and without ions in the structure. Also, the default 'prepared01