Interface to the CHARMM molecular dynamics package (www.charmm.org, commercial software). The interface was developed for version c35b3, it have not been tested with other versions of CHARMM.
Besides performing the MM calculations, the interface also handles the preparation of the calculation from a PDB file. This functionality is demonstrated in the following examples. The PDB file must be in a format recognized by CHARMM and if it contains residues not included in the CHARMM forcefield, additional parameter files have to be provided.