yesint / pteros
Modern and fast molecular analysis and modeling library for C++ and Python
☆36Updated 8 months ago
Alternatives and similar repositories for pteros:
Users that are interested in pteros are comparing it to the libraries listed below
- Computational Chemistry Input Generator☆43Updated 2 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆22Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆41Updated 2 weeks ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆68Updated 2 months ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆34Updated last year
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆36Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 4 months ago
- Tinker9: Next Generation of Tinker with GPU Support☆50Updated last year
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆87Updated 5 months ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- A repository for tutorials and FAQ's about LigParGen☆21Updated 6 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆26Updated 2 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆44Updated 5 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆84Updated 3 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 5 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- ☆44Updated 5 months ago
- A comprehensive toolkit for predicting free energies☆50Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 9 months ago
- Flexible storage of chemical topology for molecular simulation☆52Updated this week