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"

[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