BrooksResearchGroup-UM / FastMBAR
A fast solver for large scale MBAR/UWHAM equations
☆37Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for FastMBAR
- Automatic Mutual Information Noise Omission☆14Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- ☆49Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- 📐 Symmetry-corrected RMSD in Python☆85Updated last week
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 2 months ago
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- OpenMM plugin to interface with PLUMED☆59Updated 6 months ago
- Physical validation of molecular simulations☆55Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- An example of how to write a plugin for OpenMM☆30Updated 9 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆45Updated 7 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆19Updated 6 years ago
- ☆31Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- A package for all physics based/related models☆42Updated 2 months ago
- ☆10Updated 5 months ago
- OpenMM plugin to define forces with neural networks☆31Updated 4 years ago
- Density based object completion over PBC.☆24Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆17Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆69Updated 5 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 3 months ago