1. Make sure conda is installed and active on your system (miniconda recommended from https://conda.io/miniconda.html)

2. Make the rhaco conda environment using the specified prerequisites: conda env create -f environment.yml

3. Activate the new conda environment with: source activate rhaco

4. From the rhaco root directory install rhaco using pip install -e .

1. rhaco-create-morph: Used to create the initial conditions for the simulation based on several input parameters (rhaco-create-morph -h for more details)

2. rhaco-run-hoomd: Used to interpret the Foyer forcefields and begin a HOOMD molecular dynamics simulation based on several input parameters (rhaco-run-hoomd -h for more details)

v1.0 - Release of Rhaco, set up for small hydrocarbon interactions on an M1 catalyst surface v1.1 - Rhaco generalized to work with other systems, specifically the interactions of polydimethylsiloxane on Ni-Mn-Ga shape memory alloy v1.2 - Additional functionality added to permit the simulation of metallic nanoparticles on a surface.

Link to paper with M1 coordinates http://pubs.acs.org/doi/suppl/10.1021/jacs.5b07073/suppl_file/ja5b07073_si_001.pdf

Link to paper with Ethylene coordinates http://www.emsl.pnl.gov/docs/tms/abinitio/tables/appendixa.pdf

Rhaco has been released under a GPL3 license (please see LICENSE.TXT for conditions).