> when I solvate my previous systems with TIP3PBOX
> My minimization output file shows up as below with negative energy profile
> I would like to know the reason for this .Is it related to electrostatics
> of the system
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 -5.3765E+03 1.1957E+01 1.1780E+02 C3 54
> VDWAALS = 709.4663 EEL = -6306.5299 HBOND =
You can see from the component listing that electrostatic energy (EEL) is
dominating the profile.
Bill
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Received on Tue Mar 02 2010 - 11:00:04 PST
