MoleculeType
============

As by design we don't implement `pdb2gmx` functionality, the user is responsible to create the ITP files containing
`[ moleculetype ]` blocks for all molecules she wants to use. This typically involves running `pdb2gmx` and editing the
resulting `topol.top` file to contain only the `[ moleculetype ]` section. Position restraints should also be inserted
in this file. We supply the tool `top2itp` to aid this conversion.

MoleculeType instances have the following important attributes:

- name: molecule type name
- kind: molecule kind: Solute, Solvent, Ion
- itpfile: the corresponding topology include file
- count: the number of molecules of this type in the system
- posresdefine: preprocessor macro for `grompp` which activates position restraints (e.g. POSRES)
- atoms: atom information read from the ITP file

.. autoclass:: gmxbatch.moleculetype.MoleculeType
    :members: