Dear Amber Users,
I am calculating the diheral energy of a small molecule for which I am using gaff.dat of Amber 8. I have noticed that some of the dihedral are repeated with different values. for example
c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999
c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999
c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999
What basis is used for the calculation of such dihedral (whether all or some are used) and how it is done in Amber.
Thanks
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Received on Tue Mar 01 2005 - 18:53:00 PST
