From: P.-L. Chau (pc104_at_pasteur.fr)
Date: Fri Jul 12 2013 - 10:47:05 CDT
I seem to be meeting with a problem similar to that reported on 23th March
2010 by wenchangyu2006_at_gmail.com, but nobody has replied to him. I do not
know if this problem has been solved.
I am trying to evaluate the pressure profile of a simulation system. I
have a enecalc.conf file which worked previously for calculating pair
interactions of specific atoms. This conf file takes a DCD file which has
been previously generated, and does the calculation correctly. The output
log is enecalc.log, which I am not attaching because of its size.
I then added the following three lines to yield dcdanalysis2.conf:
# pressure profile
which immediately stops the file from working. The output is
dcdanalysis2.log which I also enclose.
Could I ask why this is the case? From the manual, I cannot see anything
wrong with these three lines. The error messages I obtain are also quite
useless, so I would like to ask you all for help.
Thank you very much!
CNRS URA 2185
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