Dear all,
I am trying to use a mix FF with OPLSAA and Glycam. I can do the dihedral and angle parameterizations. But when I looked for the nonbond information in parm folder, I was confused.
It seems that the sigma value in OPLS is much bigger than that in other FF. For example, the atomtype o in the glycam, gaff and opls are listed as below.
Glycam_06h.dat "O 1.6612 0.2100 OPLS"
gaff.dat "o 1.6612 0.2100 OPLS"
OPLS_parm.dat "O 1.6 0.20"
opls.info " O 2.96 0.21 "
The sigma in opls.info is the same with the value in Gromacs opls files, but different with that in the gaff and glycam_06. And from the reference, the value in gaff and glycam_06 of atomtype O are both got from OPLS. How to understand the difference among the sigma?
Sincerely,
Xiaoquan Sun.
2013-08-08
egeh00
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Received on Thu Aug 08 2013 - 13:30:03 PDT
