Re: [PyMOL] re: pymol/apbs vs grasp

2005-04-14 Thread Jack Howarth
Richard, Actually I don't have a copy of Delphi available (hence the use of APBS). I did notice that I see more positive surface area on a molecule with a -13 net charge when the run is done with pdie of 2.0 compared to 20.0 even in the presence of 0.150 mM NaCl ions. I also noticed an oddity

Re: [PyMOL] re: pymol/apbs vs grasp

2005-04-14 Thread Kristoffer Winther Sørensen
Hi Jack, > In all of the examples distributed with APBS, the pdie (solute dielectric) The pdie must be the protein dielectric constant though the comment for pdie in the pymol generated .in-file reads "# Solute dielectric" ... that is probably a mistake. The APBS-plugin says Protein Dielectric. T