polysimtools / pysimmLinks
python simulation interface for molecular modeling
☆103Updated 3 years ago
Alternatives and similar repositories for pysimm
Users that are interested in pysimm are comparing it to the libraries listed below
Sorting:
- General purpose tools for high-throughput catalysis☆102Updated 8 months ago
- ☆61Updated 6 months ago
- a python package for the interfacial analysis of molecular simulations☆94Updated last week
- Python Library for Automating Molecular Simulations☆88Updated this week
- ARC - Automatic Rate Calculator☆48Updated this week
- A post-processing engine for particle simulations☆46Updated 5 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Molecular structure optimizer☆130Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆139Updated last week
- Python Suite for Advanced General Ensemble Simulations☆97Updated last week
- Flexible storage of chemical topology for molecular simulation☆68Updated last week
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 3 years ago
- The source of the votca-csg and xtp packages☆58Updated this week
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- A Benchmark Implementation of COSMO-SAC☆73Updated 7 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆158Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- A Python library for building atomic neural networks☆122Updated 2 weeks ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 2 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Python package to aid materials design and informatics☆128Updated this week
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆122Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated 3 weeks ago