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CHE 477 Langevin Dynamics Project

Heta Gandhi

Overview

This is a python implementation of the Langevin Dynamics Simulation. This simulator uses Euler's integration to simulate the position and velocity of a particle.

Installation

To install this simulator, run the following commands from the terminal:

git clone https://github.com/hgandhi2411/Langevin.git

pip install Langevin

Usage

The simulator has a command line interface where the user can input initial position, initial velocity, temperature, damping coefficient, total time for which simulation must run and the time step using flags. The help[-h, --help] option show the different flags that can be used. In addition, the model also takes as input a file which specifies the potential energy associated with position of the particle.

Output is in the form of a file which contains position and velocity for each time step.

The file can be run using the command langevin along with different flags as described above. The visualization of the simulation can be seen on a browser at localhost:8888.

(c) 2017

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Langevin dynamics simulation for CHE 477

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