Dear All,
I am trying to calculate the lifetime of HBonds between two peptides using CPPTRAJ. As per the version I am using (Version V4.14.0) it is possible to calculate individually the lifetime for each hydrogen bonding pair. However, I am interested in calculating the average lifetime considering all the site-site combinations. The script I am running is given below:
parm system.prmtop
trajin system.nc
hbond Backbone :1-48.C,O,N,H avgout BB.avg.dat series uuseries bbhbond.gnu
run
lifetime Backbone[solutehb] out backbone.lifetime.dat
run
exit
Any sort of help in this matter is highly appreciated.
---------------------------------------------------------------------------------------------------------------------------------------------------
Rimjhim Moral
PhD Research Scholar
Department of Chemistry,
Indian Institute of Technology Guwahati, India
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Received on Tue Aug 30 2022 - 09:00:03 PDT
