BrooksResearchGroup-UM / FastMBARLinks
A fast solver for large scale MBAR/UWHAM equations
☆39Updated 9 months ago
Alternatives and similar repositories for FastMBAR
Users that are interested in FastMBAR are comparing it to the libraries listed below
Sorting:
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Automatic Mutual Information Noise Omission☆15Updated 8 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆70Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- ☆54Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- ☆36Updated 9 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 9 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 3 years ago
- Density based object completion over PBC.☆30Updated 6 months ago
- Robust Equilibration Detection☆22Updated last month
- Physical validation of molecular simulations☆56Updated 2 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Accurate prediction of protein pKa with representation learning☆44Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated last week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago