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Create GROMACS index files (version 2022+galaxy0)
Selection for the new index group, e.g. 'r34' to select residue 34. Use the operators '|' (or) and & (and) to combine predefined groups.
Generate detailed log information that can be summarized with ParseLog.

What it does

Generates GROMACS custom index files.

Input

  • A PDB or GRO file.
  • A selection command for the new index group to be included in the output file. Combine previously defined groups using identifying values with the operators '|' (or) and & (and). For example, '1 | 4' will create a new index group containing all atoms contained within the first and fourth index groups already specified (according to their position in the input file).

Output

  • A GROMACS index (ndx) file, containing the 'default' index groups and the new group at the end of the file.