Magnus Lundborg

  • 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.
Change-Id: I8bb94ad4be6db41c0b3d8e820ceacc5c1005146e


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.
Change-Id: Idf589cabc319dab20abb1a40d73ce14692e71de2


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.
Change-Id: Icf81d5f3ce916e984750e1511d32e16ebc45b6f9


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...


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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