Re: [PyMOL] Electrostatic calculations with ligand bound

2011-12-06 Thread Troels Emtekær Linnet
Hi Andrew. I experienced something similar for the autodock_plugin. http://www.pymolwiki.org/index.php/Autodock_plugin During my trials, I notified two things for autodock. It did not like "funny atom names" or "Alternative configuration" Could this be a case for your protein / ligand? I don't k

Re: [PyMOL] Electrostatic calculations with ligand bound

2011-12-06 Thread Michael Lerner
Hi Andrew, The main limitation for problems like this is that you need to have parameters for the ligand. Making sure that you have "good" parameters is often an expert-level topic, and you're probably best served by the APBS or PDB2PQR listservs as well as the literature ... but, you can get a de