NAMD energy plugin

Date: Thu Jul 28 2011 - 04:22:42 CDT

I use NAMD energy plugin to calculate the interaction energy between
two water molecules. Just for test I looked at two water molecules in
some frame and calculated the electrostatic interaction energy
manually and using energy plugin. I found a discrepancy between two
calculations. Using NAMD energy plugin the result is 3.58kJ/mol but
manually the result is -0.53 kJ/mol. I'm using TIP3 water {charges are
0.417e for H and -0.834e for O}. Where this discrepancy can come from?
Thank you.

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