I want to simulate a peptide with nmr restraints in the bilayer containing
chaps and a ganglioside, that resemble my nmr experimental results in
bicelle!!!the partial charges if i want to redefine from the OPLS, i have total
charge of molecule -1.577. How can i optomise the charge then?
again, after minimisation in gromacs, the molecule has energy -2.16e-05, does
the energy shows that the chaps is in a optimum geometrical condition? I am
concentrating on the peptide and so i want to use UA model of OPLS for
ganglioside and chaps, as we do in the lipid-BERGER force field.
thanks for suggestions, i am trying the way to use ffopls* files. More
suggestions aboutthe opls parameterisation of chaps is requested,
regards,
anindita
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