[gmx-developers] OPLS FF Dihedrals for residue NAC
wlash at ucalgary.ca
Fri Nov 29 00:36:53 CET 2002
A dihedral definition for the residue NAC (N-acetyl cap) is missing from
ffoplsaabon.itp, as distributed with gromacs 3.4.1.
I fixed this by adding:
CT_2 C N CT 3 30.30825 -4.81482 -25.49343
0.00000 0.00000 0.00000 ; For NAC cap.
which is just a copy of the similar peptide bond dihedral, with the
methyl group's atom type.
CT_2 C N CT_2 3 30.30825 -4.81482 -25.49343
0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
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