I used following script in ptraj:
trajin /temp0/servaas/valrep/amber1mdcrd.000
vector v0 :CYG.C11,C12,C13 corrplane out test
This is the output:
PTRAJ: vector v0 :CYG.C11,C12,C13 corrplane out test
Mask [:CYG.C11,C12,C13] represents 3 atoms
FYI: No output trajectory specified (trajout), none will be saved.
PTRAJ: Successfully read the input file.
Coordinate processing will occur on 600 frames.
Summary of I/O and actions follows:
INPUT COORDINATE FILES
File (/temp0/servaas/valrep/amber1mdcrd.000) is an AMBER trajectory (with box info) with 600 sets
OUTPUT COORDINATE FILE
NULL entry
ACTIONS
1> VECTOR: storage to array named v0
Calculate the vector perpendicular to the least squares best plane
through the atom selection which follows
Atom selection is :61.C11,:61.C12,:61.C13
The order of Legendre polynomials is 2
Output will be dumped to a file, test
Processing AMBER trajectory file /temp0/servaas/valrep/amber1mdcrd.000
Set 1 .................................................
Set 50 .................................................
Set 100 .................................................
Set 150 .................................................
Set 200 .................................................
Set 250 .................................................
Set 300 .................................................
Set 350 .................................................
Set 400 .................................................
Set 450 .................................................
Set 500 .................................................
Set 550 .................................................
Set 600
PTRAJ: Successfully read in 600 sets and processed 600 sets.
Dumping accumulated results (if any)
PTRAJ VECTOR: dumping vector information v0
Segmentation fault
And at the end their is a crash. I don't see wat the problem is.
thanks for your help,
kind regards,
servaas
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Received on Sun Aug 05 2007 - 06:07:34 PDT
