openforcefield / openforcefield-forcebalanceLinks
Optimization of OpenFF parameters using ForceBalance and QCArchive
☆11Updated 3 years ago
Alternatives and similar repositories for openforcefield-forcebalance
Users that are interested in openforcefield-forcebalance are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated 2 months ago
- ☆29Updated last month
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 10 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 10 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 10 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- OpenFF NAGL☆16Updated 3 weeks ago
- Automatic Mutual Information Noise Omission☆15Updated 9 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- Martini 3 small-molecule database☆62Updated 10 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week