Dear Amber users,
I'd like to extract vector information from a trajectory
using 'corrplane' in 'vector' of 'ptraj'.
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
#vector v2 :AMT.C6 corr :AMT.N1 order 2
analize timecorr vec1 v1 vec2 v1 out memb-norm.cf
#analize timecorr vec1 v2 vec2 v2 dplr norm out amt.cf
eof
===========
I've got segmentation fault error message.
line 7: 1775 Segmentation fault
with empty "memb-norm.vec" file.
However, when I use the following script,
===========
ptraj noWAT.parm7 << eof >& plane.out
trajin prod.binpos
vector v1 :2,3,38-69.P corrplane
#vector v2 :AMT.C6 corr :AMT.N1 order 2
analize timecorr vec1 v1 vec2 v1 out memb-norm.cf
#analize timecorr vec1 v2 vec2 v2 dplr norm out amt.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.
Is this a "BUG"?
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 - 06:07:34 PST
