Dear all,
I am puzzled about the two items, SCEE and SCNB. I know that SCEE is 1.2 and SCNB is 2.0 in GAFF as default values. And I also know LJ potential should be divided by SCNB and Coulomb should be divided by SCEE to get the final potential energy. Additionally, I know the SCEE and SCNB of many dihedrals in Glycam are both are 1.0. But I do not understand the meaning of the two items. People and modify the Vn in the dihedral equations to get a proper result, why do they add the two additional calculations? And if I parameterize certain dihedral, how can I get a proper Vn for the dihedral? should I consider the effect of SCEE and SCNB?
Sincerely,
Xiaoquan Sun.
2013-08-09
egeh00
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Received on Fri Aug 09 2013 - 14:00:02 PDT
