AMBER Archive (2006)

Subject: AMBER: ptraj vector corrplane bug

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Mon Dec 04 2006 - 14:49:46 CST

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_at_P corrplane out memb-norm.vec
#vector v2 :AMT_at_C6 corr :AMT_at_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_at_P corrplane
#vector v2 :AMT_at_C6 corr :AMT_at_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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