VMD-L Mailing List

From: Jeffrey A Tibbitt (JTibbitt_at_odu.edu)
Date: Thu Mar 02 2006 - 12:02:01 CST

I have been using CHARMM's PBEQ module to calculate the solvation energy of
enzyme complexes. I know that CHARMM reserves a piece of memory to store
the atomic force contributions which are calculated from the potential
grid. What grid output do you mean? The electrostatic potential at each
grid point? I have not gotten CHARMM to write any output files containing
this information. It can be done though. If you want to see CHARMM
thinking as it performs my PBEQ calculations, check out this link to my
output file:

<http://bearknob.com/jtibbitt/pbeq_output.html>

Jeff Tibbitt