Hi Andrew --

I was looking around the web and the posted tutorials to try and find
a definitive answer as to whether or not the energy reported from
calcenergy for the nonlinear solver includes the osmotic pressure and
electrostatic stress terms as shown in Sharp and Honig (1990), but I
was unable to find the answer so I figured I'll ask you guys.

Yes, it does include that term.
Also, when running the nonlinear solver on large structures with
large grids (481x481x481+), are there any pitfalls I need to look out
for that do not appear for small systems?

Not that I'm aware of.



Thanks for your help!


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Associate Professor, Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology, Washington University in St. Louis
Web: http://cholla.wustl.edu/