[gmx-users] calculation of H-bonds
soumadwipghosh at gmail.com
Tue Dec 23 17:24:40 CET 2014
my project involves around the interaction of DNA with small
molecules. I want to calculate (rather show) the native H-bond breaking of
a double stranded DNA in the presence of three ions. Some of my ions are
capable of making secondary H bonds and I want to show that as well. My
question is how g_hbond can be used specifically to make a comparison of
above kind.I have taken atoms of two chains of the DNA constituting the
grooves and indexed them. How to interpret native H-bond breaking or
additional H-bond forming? Is the -shell option useful? Also how can one
estimate the lifetime of these H-bonds using the -ac option? Any kind of
help in this regard will be hugely appreciated.
Thanks in advance for your time.
Indian Institute of Technology, Bombay
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