AMBER Archive (2006)

Subject: AMBER: A BUG report, "ptraj corrplane"

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Tue Dec 05 2006 - 11:42:08 CST

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_at_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_at_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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