Hi,
I'm trying to calculate order parameters from g_chi for a protein complex with
bound ligand. I'm using version 4.0.5, and if I specify the -p option, the
program gives a Bus error without writing all the output:
g_chi -s ./0_10ns/md_0_10.tpr -f fix_400.xtc -o -jc -g -p
...
130 residues with dihedrals found
560 dihedrals found
Last frame 40000 time 400000.000
j after resetting (nr. active dihedrals) = 390
WARNING: not all dihedrals found in topology (only 390 out of 560)!
Now calculating transitions...
Total number of transitions: 156047
Time between transitions: 999.724 ps
Bus error
From the above, I get Jcoupling.xvg and order.xvg, but chi.log is empty and I
do not get the requested order.pdb. If I omit -p, chi.log is written.
Is there a known issue using the -p flag in g_chi? Is this potentially a bug,
or am I using the command wrong?
I should also mention that the issue occurs on both our cluster (PowerPC
architecture, Mac OS X 10.3.9) as well as my personal machine (Intel MacBook
running OS X 10.5.8).
Thanks for your attention.
-Justin
--
========================================
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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