- Registered on: 03/12/2013
- Last connection: 06/04/2017
- 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...
- 12:02 PM GROMACS Feature #1864: write tng files with energies
- I agree that we need to fix this. I have been planning to look into it for a long time, but other things have always ...
- 11:36 PM GROMACS Revision 75635a2b: Use local variables instead of those in *ir.
- We set vout and fout to that values of ir->nstvout and ir->nstfout
Use the local variables.
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