chemalot / openmm-ani
☆13Updated 5 years ago
Alternatives and similar repositories for openmm-ani:
Users that are interested in openmm-ani are comparing it to the libraries listed below
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 5 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Package for consistent reporting of relative free energy results☆37Updated last month
- 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 year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆15Updated last month
- ☆43Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- OpenFF NAGL☆16Updated this week
- ☆15Updated 8 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆11Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated last month
- Advanced toolkit for binding free energy calculations☆32Updated last month
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 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
- ☆26Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆25Updated this week
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 5 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated this week
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 6 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 4 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month