[AMBER] contacts

From: Beale, John <John.Beale.stlcop.edu>
Date: Fri, 21 Jan 2011 09:01:01 -0600

I am trying to use the "contacts" routine in ptraj. My input file for a 72-residue protein is given below:

#!/bin/csh
ptraj file1.prmtop <<EOF
trajin file2.nc
contacts first byresidue out cont.dat time 1.0 distance 4.0 :1-72.CA
EOF

I want to output the contacts on a per-residue basis. When the keyword "byresidue" is included in the command line, running the script gives a segmentation fault. If I remove the "byresidue" term the program runs perfectly.

Any suggestions of why the segmentation fault is happening and of how I can get the "byresidue" option to work?

John







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Received on Fri Jan 21 2011 - 07:30:04 PST
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