[gmx-users] convert an itp from gmx to olps?
nicolis at guideo.fr
Fri Sep 6 16:05:38 CEST 2002
I have an .itp topology of a small drug for the gmx forcefield and I want to
convert it to use the opls.
What sections should I change in addition of changing the atom types?
I know there are different definitions for the planarities (no impropers in opls
but dihedrals with a periodicity of 2?) but what about the bond and angle
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