Hello,
I ran ptraj with the following lines:
trajin md001.nc
donor mask :240.O1P
donor mask :240.O2P
donor mask :240.O3P
donor mask :377.OG
donor mask :397.OG
donor mask :398.OE1
donor mask :398.OE2
donor mask :399.OG
donor mask :400.OG
acceptor mask :377.NZ :377.HZ1
acceptor mask :377.NZ :377.HZ2
acceptor mask :377.NZ :377.HZ3
acceptor mask :395.NE :395.HE
acceptor mask :395.NH1 :395.HH11
acceptor mask :395.NH1 :395.HH12
acceptor mask :395.NH2 :395.HH21
acceptor mask :395.NH2 :395.HH22
acceptor mask :397.OG :397.HG
acceptor mask :398.N :398.H
acceptor mask :399.N :399.H
acceptor mask :399.OG :399.HG
acceptor mask :400.N :400.H
acceptor mask :400.OG :400.HG
acceptor print
donor print
hbond distance 3.4 angle 135.0 solventneighbor 20 solventdonor WAT O
solventacceptor WAT O H1 solventacceptor WAT O H2 time 1.0 print .05
series hbt hbfile hbb
Part of the content in hba output is:
8 9 13 0 None
7 10 14 0 None
8 10 12 1 16583,
8 10 14 1 1399,
8 8 14 1 9218,
8 10 12 0 None
8 9 13 0 None
8 9 13 2 17329,20187,
7 6 10 0 None
9 9 11 0 None
7 10 14 0 None
8 11 15 0 None
8 9 13 0 None
7 9 13 0 None
8 9 13 0 None
7 11 15 0 None
8 7 11 0 None
7 9 13 1 17329,
What is the meaning of each columns?
Thanks,
Yubo
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Received on Wed Sep 12 2012 - 15:00:02 PDT
