NetCDFReporter issue
Posted: Sat Jan 13, 2024 2:32 pm
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
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