VMD-L Mailing List

From: Nicolas Sapay (nsapay_at_ucalgary.ca)
Date: Thu Jun 12 2008 - 18:24:57 CDT

Hello,

I want to use PMEpot on a trajectory computed using the OPLS-AA force
field (so charges different from CHARMM). I saw on the graphical it is
possible to load a name/charge map from a *.dat file. Where can I find
the specifications of this format? And is it possible to load this file
from the pmepot command line? (I don't see the option on the pmepot doc
page) A last question: I want do average the potential over the
trajectory... Will pmepot calculate the average potential directly or
should I run it on every frame?

Thanks for your help

Nicolas