ehthiede / EMUS
Implementation of the EMUS algorithm for recombining multiple biased data sources in python
☆14Updated last year
Alternatives and similar repositories for EMUS:
Users that are interested in EMUS are comparing it to the libraries listed below
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- Molecular kaleidoscope☆15Updated 6 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated last week
- The future of Packmol☆30Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 7 months ago
- ☆10Updated 4 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆15Updated 6 months ago
- A class for conversion between zmatrices and cartesian coordinates☆33Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 6 months ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Updated this week
- QM/MM Study Group☆14Updated 6 years ago
- Builder for molecular systems☆16Updated last year
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- ☆11Updated last month
- Physical validation of molecular simulations☆56Updated 2 months ago
- A set of tutorials to introduce new users to mBuild☆10Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 6 months ago
- Copernicus☆17Updated 7 years ago