[AMBER] H-bond analysis in cpptraj

From: Prithviraj Nandigrami via AMBER <amber.ambermd.org>
Date: Wed, 7 Jun 2023 14:46:53 -0400

Dear AMBER Users and Experts,

Could someone please guide me on how to print out the total number of
hydrogen bonds formed between solute-solute (excluding the solvent) in a MD

I am using the following script:

parm input.parm7
trajin input_no_WAT.nc

hbond Backbone :1-90.C,O,N,H avgout BB.avg.dat series uuseries bbhbond.gnu

How do I calculate the total number of H-bonds formed in each frame
during the course of an MD run?

Many thanks for your help in advance.

AMBER mailing list
Received on Wed Jun 07 2023 - 12:00:02 PDT
Custom Search