- Registered on: 03/12/2013
- Last connection: 06/04/2017
- 08:46 AM GROMACS Revision 52e7c9d2: Do not include headers related to ObservablesHistory
- Define destructor for ObservablesHistory to avoid having to include
many extra headers.
- 11:33 AM GROMACS Revision 635dd154: Write atom masses and partial charges to TNG
- B states of molecules are not yet written. Data blocks for that
must be added to TNG first.
'gmx dump' will print ato...
- 10:30 PM GROMACS Revision 9c379aab: Updated TNG to version 1.8
- Corresponds to commit 9d76cd757cfe13eefc554407683b462c4f414390
in the TNG repository.
Added data block for atom mass...
- 12:44 PM TNG trajectory library Feature #2188: Masses missing from TNG specification
- Definitely. There is now a patch (not merged) for the masses data block in TNG.
Writing charges and masses from GR...
- 11:44 AM TNG trajectory library Feature #2188: Masses missing from TNG specification
- Unless something is broken the molecule system, with atoms and bonds, should be written by gmx_tng_prepare_md_writing().
- 12:26 PM TNG trajectory library Feature #2188: Masses missing from TNG specification
- This should be quite straight-forward to add. It will just be a matter of adding another block type for atom masses (...
- 04:45 PM GROMACS Feature #1863 (Resolved): write tng files with velocities from mdrun
- Applied in changeset commit:3b95736813d66d69aab2da234b99807020e61da3.
- 12:23 AM GROMACS Revision 3b957368: Write forces and velocities to compressed TNG.
- If there is no uncompressed coordinate output write forces
and velocities to the TNG file with compressed coordinate
- 07:28 AM GROMACS Revision 88864e74: Fixed typos in output.
- Change-Id: I706c489f186c0d0367fca2cf4581186a0a97a291
- 10:18 PM GROMACS Feature #1864: write tng files with energies
- Indeed, energies and forces are only compressed losslessly (currently gzip is the only compressor available for lossl...
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