vermouth.gmx package

Submodules

• vermouth.gmx.gro module
  • read_gro()
  • write_gro()
• vermouth.gmx.itp module
  • write_molecule_itp()
• vermouth.gmx.itp_read module
  • ITPDirector
    • ITPDirector.COMMENT_CHAR
    • ITPDirector.METH_DICT
    • ITPDirector.atom_idxs
    • ITPDirector.dispatch()
    • ITPDirector.finalize()
    • ITPDirector.finalize_section()
    • ITPDirector.is_pragma()
    • ITPDirector.parse_header()
    • ITPDirector.parse_pragma()
  • read_itp()
• vermouth.gmx.rtp module
  • read_rtp()
• vermouth.gmx.topology module
  • Atomtype
    • Atomtype.epsilon
    • Atomtype.meta
    • Atomtype.molecule
    • Atomtype.node
    • Atomtype.sigma
  • NonbondParam
    • NonbondParam.atoms
    • NonbondParam.epsilon
    • NonbondParam.meta
    • NonbondParam.sigma
  • sigma_epsilon_to_C6_C12()
  • write_atomtypes()
  • write_gmx_topology()
  • write_nonbond_params()

Module contents

Provides functionality to read and write Gromacs specific files.