VMD-L Mailing List
From: Subrata Paul (paul.subrata34_at_gmail.com)
Date: Tue May 19 2015 - 01:04:43 CDT
I am trying to calculate vdw and electrostatic energy for bulk urea
molecules using VMD NAMDenergy plugin. I have around 160 urea molecules in
the bulk out of 250.
The electrostatic and vdw energy for bulk urea molecules are -14257.7559
-348.793427 kcal/mol, respectively.
The protocol, i have used for this calculation is attached as image file.
and i have used amber generated coordinate file for this calculation.
why i am getting very high value ?
Is there any selection problem in my selection ?
-- *With Best RegardsSubrata PaulPhD StudentDept of Chemistry.IIT Guwahati*