Peyman Yamin wrote:
Hello everybody,
in an attempt to calculate the free-energy surface of a peptide, i
followed exactly the procedure described in >>
http://www.gromacs.org/Documentation/How-tos/Dihedral_PCA
<<< except that g_angle seems to need no -s option in my gromacs
version(4.0.5).
You need the .tpr file for mass-weighting, I believe.
Everything goes fine till the g_covar part where I get the
Segmentation fault! I don't have the slightest idea what this error
might want to convey!
Segmentation faults are general errors regarding memory allocation. So no one
here will have any idea what went wrong without seeing your command line,
options chosen (if appropriate), etc.
-Justin
I have had the seg. fault error previously, where I found out that it
is caused by some miss-formatting in the files I edited manually. This
time I edited nothing myself though and all files were made by GMX
programs themselves!
Would be nice if I could get some comments, in case anyone has
encountered this before.
Thanks in advance,
greetings
Peyman
--
Peyman Yamin
Computational Structural Biology Group
Institut fuer Strukturbiologie und Biophysik (ISB)
ISB-3: Strukturbiochemie
Forschungszentrum Juelich
D-52425 Juelich
Tel: (49)-2461-61-4230
Fax: (49)-2461-61-2023
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Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzende des Aufsichtsrats: MinDir'in Baerbel Brumme-Bothe
Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender),
Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
Prof. Dr. Sebastian M. Schmidt
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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