NetCDFReporter issue

[Alexej Jerschow]

I am using the parmed.openmm.NetCDFReporter to write NetCDF files (.nc extension), but they cannot be opened in VMD, and MDAnalysis also produces the following error:

TypeError: NCDF trajectory .... does not conform to AMBER specifications, as detailed in https://ambermd.org/netcdf/nctraj.xhtml (NetCDF file does not use 64 bit offsets [version_byte = 2])

Is this a known issue, or are there other options to get around this issue?

I do want to use netcdf because I want to include velocities. (The DCDReporter works, but does not include velocities).

Thank you
Alexej

[Peter Eastman]

Problems in ParmEd need to be reported at https://github.com/ParmEd/ParmEd/issues. I don't think the author reads this forum.

[Alexej Jerschow]

Thank you!