glennklockwood / allen-tildesley
Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.
☆16Updated 7 years ago
Alternatives and similar repositories for allen-tildesley:
Users that are interested in allen-tildesley are comparing it to the libraries listed below
- A simple Lennard-Jones molecular dynamics software☆25Updated 9 months ago
- Playmol is a(nother) software for building molecular models☆18Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 15 years ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆31Updated 2 years ago
- A set of tutorials to introduce new users to mBuild☆10Updated 3 years ago
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆14Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- ☆8Updated 2 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆16Updated 11 months ago
- A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.☆11Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Computational Chemistry Input Generator☆43Updated 5 months ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆33Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated this week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 8 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Coarse-graining library that implements Force-matching☆11Updated 4 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- MolMod is a collection of molecular modelling tools for python.☆58Updated last year
- ☆11Updated 2 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Python tool to manipulate Gaussian cube files☆41Updated last year
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 2 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago