On Thu, Oct 15, 2015, Yip Yew Mun wrote:
>
> >From the md output file, I see these terms:
>
> BOND
> ANGLE
> DIHED
> 1-4 NB
> 1-4 EEL
> VDWAALS
> EELEC
> EGB
>
> Which of these terms do I add up to get the value of EPtot?
All of them. [Did you try this? You'll have (or should have) much
more confidence in an answer you get for yourself than one you read on
a mailing list. Also, the answer is somewhat different if you have
restraints. So, try some simple calculations to convince yourself you
understand what is going on.]
...dac
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Received on Thu Oct 15 2015 - 06:00:06 PDT
