Closed GiovanniBussi closed 2 months ago
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Files | Patch % | Lines |
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src/core/ActionAtomistic.cpp | 95.00% | 1 Missing :warning: |
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Description
Currently we can do selections with MDAnalysis and mdtraj using something like:
We can also use GROMACS ndx file, but with a different syntax:
This is forcing to create new groups for each selection. In this pull request I add the possibility to directly use a selector in
ATOMS=
options. Basically, something identical to the previous input can be done with only two lines:I think this is convenient because it is more compact, and also easy to remember since it is equivalent to
@mda
and@mdt
selectors. Notice that, at variance with@mda
and@mdt
selectors, the new@ndx
selector does not require python and other packages to be installed, since we are directly reading the index file in PLUMED.The old syntax (with
GROUP NDX_FILE
) is still possible. To avoid duplicated code, the old syntax basically uses the new@ndx
selector to pick atoms.Target release
I would like my code to appear in release 2.10