Hi, all.
I am changing OPLS dihedral parameters to AmberFF format. But in tleap, some error happened as below.
ERROR: ca-c3-c3-c3: polarization -0.050000 - omitting
In opls, the dihedral parameters are " CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom"
It's easy to change RB formulation to AmberFF parameters to "F1=1.3, F2=-0.05, F3=0.2, F4=0".
So I built a frcmod file for ambertools. The main content is as below,
c3-c3-c3-c3 2 1.300 0.000 1.000
c3-c3-c3-c3 2 -0.05 0.000 -2.000
c3-c3-c3-c3 2 0.200 0.000 -3.000
But when I loadamberparams this file, the error occurs. Did I make some wrong?
Sincerely,
Xiaoquan Sun.
2013-08-05
egeh00
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Received on Mon Aug 05 2013 - 15:30:02 PDT
