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 when I tried to completely reproduce our buffer
conditions by adding in the 20 mM CaCl2 such that I had...
Ion Concentration (+1): 0.150
Ion Concentration (-1): 0.190
Ion Concentration (+2): 0.020
The resulting run generates repeated warnings of the form...
% MVCS: iters on coarse grid: 100
...but does complete. I wonder what impact these warnings have
on the accuracy of the APBS calculation though?
Get latest updates about Open Source Projects, Conferences and News.