dmorse / simpaticoLinks
Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
☆35Updated 3 years ago
Alternatives and similar repositories for simpatico
Users that are interested in simpatico are comparing it to the libraries listed below
Sorting:
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- The source of the votca-csg and xtp packages☆58Updated this week
- A simple Lennard-Jones molecular dynamics software☆29Updated last year
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated last month
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated 3 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- Many-body dispersion library☆57Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- python simulation interface for molecular modeling☆101Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆72Updated last year
- Molecular Dynamics in the Open☆85Updated 2 months ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆48Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated last week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- Molecular structure optimizer☆128Updated 3 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- A python script to prepare GROMACS input files using INTERFACE forcefield☆26Updated 3 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated 2 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- ☆14Updated 6 years ago