Dallas Warren

  • Registered on: 09/22/2014
  • Last connection: 09/25/2019




06:03 AM GROMACS Bug #3107 (Closed): editconf not updating atom names correctly
If you select a subset of atoms using editconf, atom names are not correctly propagated into the output coordinate fi...


11:50 PM GROMACS Feature #2984 (New): More Extensive Selections Examples
The method of selection with GROMACS tools is powerful and flexible


02:34 AM GROMACS Bug #2951 (Closed): Core dump with gmx rdf with some selections
When running some selections with gmx rdf 2019.2 get:
'Segmentation fault (core dumped)'
Exact same files and com...


12:31 AM GROMACS Feature #2289 (New): gmx spatial add ability to perform over multiple reference structures
In version 4.0.7, I think it was, there was the ability to generate SDFs over multiple molecules / reference structur...


12:32 AM GROMACS Bug #2260 (Closed): grompp running out of memory when excluded bonded neighbours is large
Want to be able to exclude intramolecular contributions to RDFs for long linear molecules (38 united atoms long). Wh...


04:38 AM GROMACS Feature #1619 (Closed): gangle add x and y axis to second vector group options
Currently the second vector group that can calculate the angle with only includes the z axis. Would be very handy if...


07:25 AM GROMACS Feature #1602 (New): gmx order S per slice along all 3 axes
Not really sure if this fits in with this package or not, but fact it generates Sx, Sy and Sz as overall average it p...

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