Dear Amber Users
By using CPPTRAJ I performed Hbond analysis after analysis I extracted the
data which is more specific rather then general analysis. Now I want to
mask only specific residues and atoms how can I mask and generate the
gnuplot for that particular interaction for example I point out some
interaction like
HM1_187.O1D SER_137.HG SER_137.OG 31779 0.4127 2.7686 154.3986
HM1_187.O1A ARG_116.HH21 ARG_116.NH2 25386 0.3297 2.9128 155.5383
HM1_187.O2A ARG_116.HH21 ARG_116.NH2 15880 0.2062 2.8967 142.1341
how can I mask them and get the gnuplot
For Example residue HM1 have 3 O hydrogen acceptor atoms like O1D,O1A,O2A
and I can mask HM1 as 187.O1D,O1A,O2A,O2D and SER as 137.OG
But I want that capptraj show only HM1 4 O hydrogen interactions with
specific
SER_137.HG SER_137.OG, ARG_116.HH21 ARG_116.NH2
KIndly guide how I can mask and plot the results gnuplot.
Best Regards
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Received on Fri Dec 29 2017 - 06:00:04 PST
