Hello Amber users.
I am using LAMMPS for my simulation with GAFF forcefield. I would like to
assign dihedral types correctly in my simulation.
I used parmchk2 with -a option to get all the parameters for my molecule. I
would like to know what the numbers signify with respect to the dihedral
expression in GAFF vn, n, phi, gamma. The following is from parmchk-2
c3-c3-n3-c3 1 0.300 0.000 -3.000
c3-c3-n3-c3 1 0.480 180.000 2.000
c3-c3-n3-hn 1 0.300 0.000 3.000
c3-n3-c3-h1 1 0.300 0.000 3.000
c3-c3-c3-c3 1 0.180 0.000 -3.000
c3-c3-c3-c3 1 0.250 180.000 -2.000
It would extremely helpful to know which column signifies vn, n and gamma
I am not sure about this
First col=n
second =Vn
third=phi
fourth is gamma ??(the phase lag)
Thanks
Arun
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Received on Wed Oct 08 2014 - 07:30:02 PDT
