[gmx-users] Parameterizing N-terminal capping

[Raji]

Hi

I am trying to parameterize the N-terminal ‘carboxybenzyl’ capping for
peptide within CHARMM force field. Charges and bonded terms are transferred
by analogy from available amino acid and lipid parameters. Grompp throwing
errors for missing dihedral and bond terms of the linkage between ester
group and peptide backbone. I appreciate any ideas.


[image: image.png]
Thanks
Raji