Dear Amber users
I would like to do some calculations in Amber with the
OPLS-AA force force field.
My first question concerns with the conversion of the
coefficients for dihedral angles parameters.
Two examples for a ketone in OPLS AA(energy units
Kcal/mol)
1. dihedral angle type C-C-C-O, being V1 =-0.277 V2
=1.228 and V3= -0.694)
2. H-CC(O)-C , 0.00 0.00 0.275
Which are the corresponding values in Amber force field
?...
another question
In several molecular modelling papers the constants with
energy dimensions are expressed in K units. I think the
conversation factor for amber is 503.22. Is it correct ?
Tank you very much in advance for some help
Vitor Felix
*****************************
Vitor Felix
Department of Chemistry
University of Aveiro
3810-193 Aveiro
Portugal
Tel: 351 234 370 729
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Received on Sun Nov 19 2006 - 06:07:24 PST
