GROMACS development

10/13/2017

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.
Change-Id: I2681b519ace728d...

10/03/2017

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...

06/11/2017

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...

06/02/2017

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().

05/27/2017

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 (...

12/07/2015

04:45 PM GROMACS Feature #1863 (Resolved): write tng files with velocities from mdrun

Applied in changeset commit:3b95736813d66d69aab2da234b99807020e61da3.

12/05/2015

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
...

11/30/2015

07:28 AM GROMACS Revision 88864e74: Fixed typos in output.

Change-Id: I706c489f186c0d0367fca2cf4581186a0a97a291

11/26/2015

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...