The real question is why the literature cites the force constant to be in energy unit per mole which doesn't fit into the quadratic form as used for the AMBER force fields. It must be energy unit per mole per angle unit.
________________________________________
From: Gargi Borgohai [gargib2011.gmail.com]
Sent: 27 February 2014 06:13
To: amber.ambermd.org
Subject: [AMBER] Force field generation
Daer AMBER Users,
I am trying to generate an .frcmod file for a particular urea model. For
that model *angle force constant* (i.e. k for angle O-C-N ) value is found
to be 690 kj/mol in the literature. But to fit in AMBER format the unit
should be in kcal/mol/degree square. What are the conversion rules to
obtain the AMBER format?
Looking forward for your kind suggestion.
With best regards
Gargi Borgohain
PhD Scholar
IIT Guwahati
INDIA
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Received on Thu Feb 27 2014 - 01:00:03 PST
