MolSSI / cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
☆383Updated 2 weeks ago
Related projects: ⓘ
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆235Updated 3 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆309Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆177Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆245Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆249Updated last month
- ANI-1 neural net potential with python interface (ASE)☆220Updated 6 months ago
- HTMD: Programming Environment for Molecular Discovery☆255Updated 2 weeks ago
- the simple alchemistry library☆191Updated this week
- Collective variables library for molecular simulation and analysis programs☆201Updated this week
- Conversion tool for molecular simulations☆186Updated 3 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆289Updated 3 years ago
- molSimplify code☆168Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆250Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆258Updated 7 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆122Updated 2 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆396Updated last month
- Development version of plumed 2☆352Updated this week
- An open library for the analysis of molecular dynamics trajectories☆584Updated this week
- Cloud-based molecular simulations for everyone☆383Updated 5 months ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆169Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆355Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆195Updated 3 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆549Updated 6 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆196Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆198Updated last week
- Python interface of cpptraj☆167Updated 2 weeks ago
- OpenMM tutorial for the MSBS course☆141Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆210Updated 5 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆192Updated this week
- A hierarchical, component based molecule builder☆171Updated last week