BrooksResearchGroup-UM / FastMBARLinks
A fast solver for large scale MBAR/UWHAM equations
☆39Updated 10 months ago
Alternatives and similar repositories for FastMBAR
Users that are interested in FastMBAR are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- ☆37Updated 10 months ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated 2 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- Automatic Mutual Information Noise Omission☆15Updated 9 months ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- ☆54Updated 2 years ago
- Robust Equilibration Detection☆23Updated 3 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 10 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆11Updated 5 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Martini 3 small-molecule database☆62Updated 11 months ago
- 📐 Symmetry-corrected RMSD in Python☆100Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Automatic MARTINI parametrization of small organic molecules☆66Updated 2 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- OpenMM plugin to define forces with neural networks☆33Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Density based object completion over PBC.☆30Updated 7 months ago