VMD-L Mailing List

From: politr_at_huji.ac.il
Date: Thu Aug 05 2010 - 07:41:37 CDT

Dear VMD users,
I'm using NAMD energy plugin to calculate energy between peptide and
water. In order to test the work of the plugin I started from putting
"all" under selection and I loaded XSC file, parameter file and choose
PME (like in simulation) . The problem is that the energies I'm getting
are slightly different from the energies in the log file from the
simulation itself. Does anyone have any idea what is the reason for the
discrepancy?
Regina