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LAPMD - Langevin All Purpose Molecular Dynamics Simulator

Langevin All Purpose Molecular Dynamics (Simulator)

Latest Release: pre-release
License: MIT License
Recomendation: Acknowledge the Simulator in relevant publications.

Download the current (pre-release) version

Source code as a git repository

Currently, the simulator allows 3 different populations, and 2 dimensions (i.e X,Y).

Each population is assigned with its own properties: mass, GLE parameters, PES, Number of particles
- GLE parameters (global friction, filter, etc.)
- PES - provided via a handle to a PES function
- number of particles (coverage) - min of 1 particle per population. To simulate isolated diffusion, set all populations to the same values, and use the incoherent isf (so you average over 3 particles).

Interactions: both intra- and inter- population.

Be aware of Simulink options of 'accelerate' and 'super-accelerate', which refer to different degrees of compilation of the model. In case of many iterations, or large number of particles, its recommended to use accelerated mode.

This pre-release version is poorly tested, especially the part of interaction.

The simulator is configured using config_model.m
You can start from 'plot_average_isf.m', and find your way.
For more details or guidance - contact na364 or djw77, both AT

FUNDING: The development and current maintenance are funded by the Cavendish Laboratory and the Herchel Smith Fund.