The IO package contains tools for reading and writing molecular systems.



Return a list of the supported formats.


Return information for the specified file format.

readMolecules(files[, make_whole, ...])

Read a molecular system from file.

readPDB(id[, pdb4amber, work_dir, ...])

Read a molecular system from a Protein Data Bank (PDBP) ID in the RSCB PDB website.

readPerturbableSystem(top0, coords0, top1, ...)

Read a perturbable system from file.

saveMolecules(filebase, system, fileformat)

Save a molecular system to file.

savePerturbableSystem(filebase, system[, ...])

Save a system containing a perturbable molecule.