All,
I would like to parameterise the Dreiding force field for use with Gromacs. One
thing I am not sure about is how to parameterise the dihedrals
The Dreiding paper has the form;
E= 0.5k { 1 - cos[ n( phi - phi_o)]}
However I cannot find this form in the Gromacs manual. The closest I can find
in the Gromacs manual is:
E = k [ 1 + cos(n*phi - phi_s) ]
Does anyone know of a way to use the Dreiding form in Gromacs, or to convert to
a form that is more suitable for use with Gromacs?
Many thanks,
Laura
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