[gmx-users] problem in parametrization of NH2 group

Nidhi Batra nidhi.batra at igib.in
Fri Jul 17 08:32:00 CEST 2015

Dear All
I want to run a simulation for a protein-peptide complex where the N- &
C-terminal of the peptide is capped by acetyl and amine (NH2) group
respectively. I am using the charmm36ff but couldn't find the parameters
for NH2 group anywhere. I tried using SwissParam to generate the .itp but
don't know how to convert it to .rtp.

Kindly help regarding this.

Thanking you

Yours sincerely
Nidhi Batra
DBT-Research Associate
Institute of Genomics and Integrative Biology (IGIB),
Mathura Road, Sukhdev Vihar
New Delhi 110020

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