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  • #5

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Opened Apr 20, 2017 by Stephane Rols@rols
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Problem in trajectory conversion - MS Forcite

Description: Impossible to convert a MD trajectory obtained using Forcite in Mat. Studio into a netcdf file. It was successfully converted using nMoldyn3.

When Forcite traj. converter window is open: /Users/rols/Downloads/try.xtd ; is xtd file /Users/rols/Downloads/try.trj ; is .trj file /Users/rols/Downloads/essai.nc ; is Basename

When clicking on 'Run'... nothing happens. Not output generated...

Logger says: 2017-04-20 10:06:28 - INFO - /Applications/MDANSE.app/Contents/Resources/lib/python2.7/ 2017-04-20 10:06:28 - INFO - 58 2017-04-20 10:06:28 - INFO - ['', 'MDANSE/Framework/Jobs/Forcite.py'] 2017-04-20 10:06:28 - INFO - /Applications/MDANSE.app/Contents/Resources/lib/python2.7/MDANSE/Framework/Jobs/Forcite.py

OS: MacOSX Sierra 10.12.4 (16E195) (but also problems with windows 10)

MS traj. files are available at: Share_ds/Rols/examples_notworking

Thank you

To upload designs, you'll need to enable LFS. More information
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Reference: scientific-software/mdanse#5