jeffcomer / DiffusionFusionLinks
Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in http://doi.org/10.1021/ct300867e . The fractional Smoluchowski model is described in http://doi.org/10.1038/srep35913 .
☆11Updated 5 months ago
Alternatives and similar repositories for DiffusionFusion
Users that are interested in DiffusionFusion are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆56Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆32Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 3 weeks ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 9 months ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 11 months ago
- Main code repository for FATSLiM☆21Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆79Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- The MDAnalysis Toolkits Registry☆18Updated this week
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- ☆60Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆18Updated last week
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- The future of Packmol☆37Updated 2 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- ☆27Updated 4 years ago