diff --git a/src/generic/MolInfo.cpp b/src/generic/MolInfo.cpp index d1bd302fd4..992ee72652 100644 --- a/src/generic/MolInfo.cpp +++ b/src/generic/MolInfo.cpp @@ -209,10 +209,10 @@ Since PLUMED 2.6 it is possible to use the expressive selection syntax of [mdtra MOLINFO STRUCTURE=regtest/basic/rt32/helix.pdb PYTHON_BIN=python g1: GROUP ATOMS=@mda:backbone g2: GROUP ATOMS={@mda:{resnum 1 or resid 3:5}} -#g3: GROUP ATOMS={@mda:{resid 3:5} @mda:{resnum 1}} -#g4: GROUP ATOMS={@mdt:{protein and (backbone or resname ALA)}} -#g5: GROUP ATOMS={@mdt:{mass 5.5 to 20}} # masses guessed by mdtraj based on atom type! -#g6: GROUP ATOMS={@mda:{resid 3:5} @mda:{resnum 1} 1-10} +g3: GROUP ATOMS={@mda:{resid 3:5} @mda:{resnum 1}} +g4: GROUP ATOMS={@mdt:{protein and (backbone or resname ALA)}} +g5: GROUP ATOMS={@mdt:{mass 5.5 to 20}} # masses guessed by mdtraj based on atom type! +g6: GROUP ATOMS={@mda:{resid 3:5} 1-10 @mda:{resnum 1}} ``` Here `@mda:` indicates that the `MDAnalysis` language is used, whereas `@mdt:` indicates that the `mdtraj` language is used. Notice that these languages typically select atoms in order. If you want to specify a different order, you can chain definitions as in `g3` above (compare with `g2`). Selections can be also chained with standard PLUMED selections (see `g6`).