Hello. I want to use General Amber FF parameters in my study and I am using
the attached GAFF file for this. There are few things that I couldn't
understand. If you can help me I would be very pleased.
As I know there are 3 parameters that should be given as inputs for
dihedrals. These are force constant, Vn; multiplicity,n; and dihedral
angle, phi. But in the attached GAFF file there are 4 columns in dihedral
parameters section. What do they represent and what are their units? Below
is an example from the attached file:
X -c -c2-X 4 8.700 180.000 2.000
Also I am wondering whether force constants in the attached GAFF file are
Vn/2 or just Vn?
My other question is about LJ parameters. There are two columns regarding
to LJ parameters in the attached GAFF file. Could you also inform me about
what they represent and what their units are. Below is an example of LJ
parameters of carbon atom:
c 1.9080 0.0860
Thank you.
Caglar Bayar.
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- application/octet-stream attachment: gaff.dat
Received on Thu Nov 24 2011 - 14:30:03 PST
