I have added new residue in forcefield as a *.rtp file and then use pdb2gmx to get topology from *.pdb, but something is wrong because simulation causes LINCS WARNINGs, bond rotations etc after 20 steps. The most of dihedrals are default from amber99sb+parmbsc0 forcefield for specified atom types, and I want to check what values are actually used. But *.top file contains only dihedrals values specified in *.rtp file, while default values are missing. How to view all used values?

This is a part of *.top file:

[ dihedrals ]

; ai aj ak al funct c0 c1 c2 c3 c4 c5

2 1 5 7 9

1 5 7 27 9              ; not specified in .rtp

7 5 10 11 9 120.0 1.58992 3 ;values from .rtp

Similar questions and discussions