[gmx-users] Grompp Error (No default Ryckaert-Bell)

Dongsheng Zhang dong at pampas.chem.purdue.edu
Thu May 5 00:10:40 CEST 2005

Hello, everyone,

I am using oplsaa force field for my peptide Ace-(MET)5-NMet. During
grompp, I get two warnings:

WARNING 1 [file "Met5Peptide.top", line 620]:
  No default Ryckaert-Bell. types, using zeroes
WARNING 2 [file "Met5Peptide.top", line 820]:
  No default Ryckaert-Bell. types, using zeroes

After I check Met5Peptide.top, I found those two dihedrals are:


By translation, those dihedrals are the same, it will be (in
CT  C  N  CT_2

When I check ffoplsaabon.itp, I can't find any entry for CT  C  N  CT_2,
therefore it seems I have to add RB coefficients for this dihedral by
myself. Could anyone give me a suggestion about the numerical values for
those coefficients?

Thanks in advance!


Dongsheng Zhang <dong at pampas.chem.purdue.edu>

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