Dear members,
I am triying to mesure intra-molecular bonds using ptraj. My input file is:
trajin file1.mdcrd
rms first out file1.rms :GSU.C1,C2,C3,C4,C5
donor MTS O1
acceptor MTS N1 H7
hbond distance 4.0 donor acceptor series hbond
but I obtain the following message
"data was sorted, intra-residue interactions are NOT included"
How can I list intra-molecular h-bonds?
Thanking you in advance
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Received on Sun Jan 07 2007 - 06:07:25 PST
