Integrating LAMMPS with OpenPathSampling

This module shows how LAMMPS can be used as Molecular Dynamic (MD) engine in OpenPathSampling (OPS) and it also provide a benchmark for the impact of OPS overhead over the MD engine.

Practical application and exploitation of the code

OpenPathSampling uses OpenMM as default engine for calculating the sampled trajectories. Other engines as GROMACS and LAMMPS can be used (despite not yet available in the official release) allowing to exploit different computer architectures like hybrid CPU-GPU and to simulate more complex problems.

In this module we present the source code for the integration of OPS with LAMMPS as well as a benchmark for of a simple test case to show the impact on the performance due to OPS overhead.

Software documentation and link to the source code can be found in our E-CAM software Library here.