Hi,
>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?
Thanks for all your help. :D
Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry & Biological Chemistry
School of Physical & Mathematical Sciences | Nanyang Technological University | Singapore 639798
Tel: (+65) 97967803 | Email: yipy0010.e.ntu.edu.sg | GMT+8h
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Received on Thu Oct 15 2015 - 02:30:03 PDT
