- Registered on: 03/12/2013
- Last connection: 10/23/2017
- 01:36 AM GROMACS Revision 26f57216: SIMD accelerated Urey-Bradley
- Enable SIMD for Urey-Bradley without energies and shift forces.
- 03:50 PM GROMACS Revision da82a553: Added Magnus Lundborg as contributor in the manual.
- I noticed I was not listed so I shamelessly added myself.
- 10:43 PM GROMACS Bug #2187 (Resolved): segfault in trjconv for tpr/trr -> tng
- Applied in changeset commit:dc4081f060f797f74aeb3197dcb6ce9e2636a729.
- 06:05 PM GROMACS Revision dc4081f0: Update to TNG v 1.8.1
- Fixes #2187 and #2250.
- 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 (...
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