Adding a covalent ligand to a force field

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Hi Justin,

thanks, found it.

Few more quick questions:

  1. I suppose when adding [ dihedraltypes ] to ffbonded.itp, the order of atoms does not make a difference. E.g. a dedral between atoms “c2 cc cc ha” is the same as reversed one “ha cc cc c2”, right?
  2. I see there are two sections [ dihedraltypes ] in ffbonded.itp, one with func 4 and one with func 9. My dihedrals are func 3; should I make a new [ dihedraltypes ] or can I just append it to either of the above. Or should I keep them in the rtp file?
  3. Having added my improper dihedrals to the rtp file, where do I add the associated values? Directly into the rtp (i.e. adding [ dihedral section ]?) or into the ffbonded.itp?

Thanks!

Best,
Jacek