The current version of the code only supports the ACEMD3 engine to run molecular dynamics simulations. All Python libraries required to successfully run the code are embedded into a YAML file ...

Python code for joining multiple files/ from a molecular dynamics, which contains frames in xyz coordinates. A very noob and new programmer, who is actually a Computational and Theoretical Chemist, ...

Abstract: Molecular Dynamics (MD) is a powerful tool for simulating complex ... optimized for the simulation of their respective dynamical systems. No such code exists for Non-Ideal Plasmas. This ...

The team introduced Deep Potential Molecular dynamics (DPMD) which is a new machine learning-based protocol that can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day.