leeping / forcebalance
Systematic force field optimization.
☆144Updated 3 weeks ago
Related projects: ⓘ
- Software Suite for Advanced General Ensemble Simulations☆82Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆103Updated 2 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆119Updated this week
- Molecular structure optimizer☆111Updated last year
- the simple alchemistry library☆191Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆94Updated 2 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆113Updated 3 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
- Physical validation of molecular simulations☆55Updated 2 months ago
- Experiments with expanded ensembles to explore chemical space☆179Updated 9 months ago
- a python package for the interfacial analysis of molecular simulations☆78Updated last week
- OpenMM plugin to interface with PLUMED☆59Updated 5 months ago
- Conversion tool for molecular simulations☆186Updated 3 months ago
- High level API for using machine learning models in OpenMM simulations☆80Updated last month
- An example of how to write a plugin for OpenMM☆29Updated 7 months ago
- ☆57Updated this week
- Experimental and calculated small molecule hydration free energies☆98Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆122Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆69Updated this week
- Force fields produced by the Open Force Field Initiative☆129Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆177Updated last year
- Collective variables library for molecular simulation and analysis programs☆201Updated this week
- Sire Molecular Simulations Framework☆95Updated last year
- Molecular Orbital PACkage☆117Updated last week
- Tinker: Software Tools for Molecular Design☆130Updated 2 weeks ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆112Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆235Updated 3 weeks ago
- A python module for manipulating cartesian and internal coordinates.☆71Updated 4 months ago
- High-performance operations for neural network potentials☆81Updated 2 months ago
- Geometry optimization code that includes the TRIC coordinate system☆152Updated 2 months ago