Developed by Scienomics in collaboration with the Institute of Chemistry at Humboldt University of Berlin - a QM/MM & QM/QM tool combining first principles quantum methods and classical molecular dynamics techniques for simulation of structural properties of large systems
Features & Capabilities
QMPOT efficiently combines MNDO, Turbomole, Abinit and LAMMPS to perform either a QM/QM or QM/MM type of calculation in order to simulate structural properties of a finite or periodic system.