Hello, MDAnalysis Community!
Is your feature request related to a problem?
Amber NetCDF files come in two forms: lower-precision .nc files (mainly) for trajectory coordinates and higher precision .ncrst restart files for restarting a simulation (often with double precision forces, coordinates, and velocities). The current reader in MDAnalysis only reads the former.
Both of these variations are in the official spec list: https://ambermd.org/netcdf/nctraj.xhtml
Describe the solution you'd like
Allow MDAnalysis to read Amber .ncrst restart files.
Describe alternatives you've considered
N/A
Additional context
I was able to implement this via tweaking/rigging the current reader. I will be making a PR shortly. #5031
Hello, MDAnalysis Community!
Is your feature request related to a problem?
Amber NetCDF files come in two forms: lower-precision
.ncfiles (mainly) for trajectory coordinates and higher precision.ncrstrestart files for restarting a simulation (often with double precision forces, coordinates, and velocities). The current reader in MDAnalysis only reads the former.Both of these variations are in the official spec list: https://ambermd.org/netcdf/nctraj.xhtml
Describe the solution you'd like
Allow MDAnalysis to read Amber
.ncrstrestart files.Describe alternatives you've considered
N/A
Additional context
I was able to implement this via tweaking/rigging the current reader.
I will be making a PR shortly.#5031