Code |
Description |
Originator |
Website |
HOOMD-blue (Hierarchical Object Oriented MD) |
First MD code
specifically written for high performance on GPUs. It has evolved into a
general-purpose MD and MC particle simulation toolkit optimized for
execution on both GPUs and CPUs. |
Joshua Anderson and Glotzer
group14,15
|
https://glotzerlab.engin.umich.edu/hoomd-blue/index.html |
Cassandra |
MC code with focus on complex molecular systems (e.g., ionic
liquids) |
Maginn group16
|
https://cassandra.nd.edu |
RASPA |
MC/MD code for simulating adsorption and diffusion of molecules
in flexible nanoporous materials |
Snurr, Dubbeldam, Calero and Vlugt
groups17
|
https://www.iraspa.org/RASPA/ |
GOMC (GPU-optimized MC) |
GPU-accelerated general purpose MC |
Potoff
group18
|
http://gomc.eng.wayne.edu |
MCCCS-Towhee
MCCCS-MN
|
MC for complex
chemical systems code with a focus on phase and adsorption equilibria |
Marcus Martin
Siepmann group
|
http://towhee.sourceforge.net |
Etomica |
Java-based MC/MD for use in education, with modules to
demonstrate molecular basis for many phenomena |
Kofke
group19
|
http://www.etomica.org/app/modules/ |
Other Utilities |
Other Utilities |
Other Utilities |
Other
Utilities |
iRASPA |
GPU-accelerated visualization package |
Snurr, Dubbeldam,
Calero and Vlugt groups17
|
https://www.iraspa.org/index.html |
freud |
Library for analyzing MD/MC simulation trajectories for metrics
such as the radial distribution function and various order parameters |
Glotzer group20
|
https://freud.readthedocs.io/en/stable/ |
signac/signac-flow |
Framework to manage and scale large simulation
workflows, facilitating data reuse, sharing, and reproducibility. |
Glotzer group21
|
https://signac.io,
https://docs.signac.io/en/latest/ |
MoSDeF (Molecular Simulation Design Framework) |
Python-based software
package for building complex molecular systems, applying forcefields,
and generating input files for various simulation engines |
Cummings and
McCabe groups22–24
|
https://mosdef.org |
COSMO-SAC
(COnductor-like Screening
Model-Segment Activity Coefficient)
|
Package to predict activity
coefficients from quantum chemistry calculations for use in phase
equilibria calculations relevant to chemical engineering separations |
Sandler, Lin and Bell groups25,26
|
https://github.com/usnistgov/COSMOSAC |
pysimm (python simulation interface for molecular modeling) |
Python
package for facilitating building of amorphous polymer systems and
application of force fields |
Colina group27
|
https://pysimm.org,
https://github.com/polysimtools/pysimm |
pyprism (python-based Polymer Reference Interaction Site Model (PRISM)) |
Python-based, open-source framework for conducting PRISM theory
calculations, with a user-friendly scripting interface for setting up
and numerically solving the PRISM equations |
Jayaraman
group28,29
|
https://pyprism.readthedocs.io/en/latest/ |
Notable Open-Source Codes Emerging from other Chemical Engineering
Communities |
Notable Open-Source Codes Emerging from other Chemical
Engineering Communities |
Notable Open-Source Codes Emerging from other
Chemical Engineering Communities |
Notable Open-Source Codes Emerging
from other Chemical Engineering Communities |
GNU OCTAVE |
C++-based open-source high-level
language, primarily intended for numerical computations; compatible with
MATLAB |
John W. Eaton |
https://www.gnu.org/software/octave/ |
DWSIM5 |
Mixed code open-source chemical process simulator, compatible
with the CAPE-OPEN standards for interoperability
(https://www.colan.org) |
Daniel Medeiros |
https://github.com/DanWBR/dwsim5 |