Dear Amber users,
Nobody answered my question, so that I post this again.
I'd like to extract vector information from a trajectory
using 'corrplane' in 'vector' of 'ptraj'.
I have tested it using amber 8 and amber 9 on different machines (clusters).
The following is my input scirpt.
==========================
ptraj noWAT.parm7 << eof >& plane.out
trajin prod.binpos
vector v1 :2,3,38-69.P corrplane out memb-norm.vec
analize timecorr vec1 v1 vec2 v1 out memb-norm.cf
eof
===========================
I've got segmentation fault error message with empty "memb-norm.vec" file.
line 7: 1775 Segmentation fault
However, when I use the following script,
=============================
ptraj noWAT.parm7 << eof >& plane.out
trajin prod.binpos
vector v1 :2,3,38-69.P corrplane
analize timecorr vec1 v1 vec2 v1 out memb-norm.cf
eof
============================
I've got "memb-norm.cf", the timecorrelation function.
As you see, If I don't extract the vector file ( No out option ),
the calculation is OK.
How can I extract the vector information?
How , What source code should I fix to get vector?
Have a nice day.
--
Best wishes,
MYUNGGI YI
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Received on Wed Dec 06 2006 - 06:07:46 PST
