[Chimera-users] DCD format error 1

[Lilian OLIVIERI]

Hello,

I'm having trouble using MD/Ensemble analysis tool.
When I try to check a MD trajectory generated by CHARMM (version C33b1), I
get a "DCD format error 1" message.

Here is the Reply Log:

MDTools 1.2 Exp (2005-08-20) by James Phillips. 
Trajectory.DCD.MDToolsMarch97.md.help() for more info.
- HomoCoord 1.3 Exp (2005-08-20)
- Constants 1.1 Exp (2004-05-17)
- AtomGroup 1.4 Exp (2007-02-07)
- local 1.1 Exp (2004-05-17)
Unknown OSTYPE ??? set.  Viewing and plotting are disabled.
- Trans 1.2 Exp (2005-08-20)
- DCD 1.10 Exp (2007-02-07)
- Data 1.2 Exp (2005-08-20)
* THIS FILE IS LANGEVINEEF1.INP.
* USAGE, CHARMM <LANGEVINEEF1.INP >LANGEVINEEF1.OUT.
* RUNS LANGEVIN DYNAMICS WITH EEF1 IMPLICIT WATER.
*  DATE:     3/22/10     10:32:48      CREATED BY USER: lolivier
/labos/lbgm/lolivier/chimera/share/Trajectory/DCD/MDToolsMarch97/md_DCD.py:121:
DeprecationWarning: raising a string exception is deprecated
  raise "DCD format error 1"
Traceback (most recent call last):
  File "CHIMERA/lib/python2.5/site-packages/Pmw/Pmw_1_3/lib/PmwBase.py",
line 1747, in __call__
  File "CHIMERA/share/chimera/baseDialog.py", line 328, in command
  File "CHIMERA/share/chimera/baseDialog.py", line 543, in OK
  File "CHIMERA/share/Trajectory/EnsembleLoader.py", line 92, in Apply
  File "CHIMERA/share/Trajectory/DCD/__init__.py", line 61, in loadEnsemble
  File "CHIMERA/share/Trajectory/DCD/__init__.py", line 71, in loadEnsemble
  File "CHIMERA/share/Trajectory/DCD/DCD.py", line 35, in __init__
  File "CHIMERA/share/Trajectory/DCD/MDToolsMarch97/md_DCD.py", line 121,
in __init__
DCD format error 1
DCD format error 1

  File "CHIMERA/share/Trajectory/DCD/MDToolsMarch97/md_DCD.py", line 121,
in __init__

See reply log for Python traceback.


Is there a quick way to fix this problem?

Thanks for any reply.



-- 
Lilian Olivieri
PhD student

INSERM UMR-S 665,
DSIMB/LBGM, Faculte des Sciences et Technologies
Universite de La Reunion
15 Avenue René Cassin, BP 7151
97715 Saint Denis Messag Cedex 09
La Réunion, France

Tel: +33 262 938 227 (office)
Fax: +33 262 938 237


http://lbgm.univ-reunion.fr/
http://www.dsimb.inserm.fr/


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