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
trajectory?
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.
PN
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Received on Wed Jun 07 2023 - 12:00:02 PDT
