Speaker
Description
We have developed a Python-based toolkit designed to investigate the dynamic properties of molecular systems using molecular dynamics (MD) simulation techniques. The toolkit supports simulations under various ensembles, including the microcanonical (NVE), canonical (NVT), isoenthalpic–isobaric (NPH), and isothermal–isobaric (NPT) ensembles, enabling the study of diverse dynamic processes and chemical reactions under different conditions. Users can also define the initial state of species to simulate scattering processes.
The toolkit incorporates enhanced sampling methods such as replica exchange molecular dynamics (REMD) and integrated temperature sampling (ITS). It is further equipped to utilize machine-learning potentials and integrates with electronic structure theory calculations, e.g. coupled-cluster theory. These capabilities are made possible through compatibility with popular quantum chemistry tools like Molpro and ASE-supported calculators. In addition, the toolkit provides several analysis tools, for example, clustering and vibrational spectrum calculations.
