1 Improvements to |Gromacs| tools
2 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
5 Please use """"""" to underline the individual entries for fixed issues in the subfolders,
6 otherwise the formatting on the webpage is messed up.
7 Also, please use the syntax :issue:`number` to reference issues on GitLab, without the
8 a space between the colon and number!
10 ``gmx msd`` has been migrated to the trajectoryanalysis framework
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13 The tool now uses the |Gromacs| selection syntax. Rather than piping selections via stdin,
14 selections are now made using the "-sel" option.
16 This migration comes with about a 20% speedup in execution time.
18 TODO: Modify/Delete this segment as features are added back in.
19 Some rarely used features have yet to be migrated, including:
21 - Mass weighting of MSDs cannot currently be turned on or off. It is set to on when -mol is set, otherwise off.
22 - The -tensor option is not yet implemented.
23 - System COM removal with -rmcomm has not yet been implemented.
24 - B-factor writing using the -pdb option is not yet supported.
28 ``gmx chi`` no longer needs ``residuetypes.dat`` entries for custom residues
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31 The need to add the names of custom residues to ``residuetypes.dat`` has been
32 removed, because it served no purpose. This makes ``gmx chi`` easier to use.