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/ **************************************************************************** It has long been an axiom of mine that the little things are infinitely the most important. -- Sir Arthur Conan Doyle, "A Case of Identity" ****************************************************************************