[gmx-users] Parameterizing N-terminal capping

Raji raji.phy at gmail.com
Mon Nov 26 19:50:19 CET 2018


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]

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