VMD-L Mailing List

From: Mert Gür (gurmert_at_gmail.com)
Date: Thu Aug 05 2010 - 08:51:04 CDT

Dear Regina,
I believe I have read an e-mail way in the past stating that such a
slight difference is normal due to the error involved.
Unfortunately I couldn't find it.
Best,
Mert

2010/8/5 <politr_at_huji.ac.il>:
> 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
>
>