Open spetrypy opened 2 years ago
In the linked line below the function prepare_pcf_for_shift_fieldsonly is called with a maxcycle argument instead of qmcharges. https://github.com/gmx2qmmm/gmx2qmmm_portable/blob/9cfdaffc76bd4c6f766e25e1c95bcd8b9df5b9e6/readInput.py#L339
In the linked line below the function prepare_pcf_for_shift_fieldsonly is called with a maxcycle argument instead of qmcharges. https://github.com/gmx2qmmm/gmx2qmmm_portable/blob/9cfdaffc76bd4c6f766e25e1c95bcd8b9df5b9e6/readInput.py#L339