1 Improvements to |Gromacs| tools
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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 redmine, without the
8 a space between the colon and number!
10 Fixed bug in gmx order -calcdist
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12 The reference position for the distance calculation was calculated
15 Improved grompp usability by rejecting more invalid .mdp lines
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23 are now all rejected with a descriptive message, which will help
24 prevent some kinds of errors in constructing .mdp inputs. Note that an
25 .mdp parameter name with a missing value is still accepted, and leads
26 to the default behavior for that parameter.
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30 A new tool :ref:`convert-trj <gmx convert-trj>` has been added to allow
31 users to interchange trajectory formats without having to use legacy :ref:`gmx trjconv`.
32 Supported actions include the generation of slimmed down output trajectories, as well
33 as the replacement of particle information in individual frames with data from a structure file.
34 The new tool allows the usage of command line selections, meaning it is no longer
35 necessary to write :ref:`index <ndx>` files to select certain atoms.
36 It is part of the drive to split up the :ref:`trjconv <gmx trjconv>` tool
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42 Added a dedicated tool to extract trajectory frames corresponding to different clusters obtained
43 from :ref:`gmx cluster`. The new :ref:`extract-cluster <gmx extract-cluster>` tool
44 generates new trajectories that contain only those frames that correspond to the correct cluster.