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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