[gmx-users] RE:RE: bicelle modeling using CG MODEL

[ANINDITA GAYEN]

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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