craabreu / openmm_rigidbody_pluginLinks
Rigid Body Dynamics with OpenMM
☆12Updated 7 years ago
Alternatives and similar repositories for openmm_rigidbody_plugin
Users that are interested in openmm_rigidbody_plugin are comparing it to the libraries listed below
Sorting:
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆70Updated 2 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Robust Equilibration Detection☆26Updated 2 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- ☆39Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- ☆30Updated last week
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Density based object completion over PBC.☆30Updated 11 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 4 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- ☆10Updated 5 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated 2 weeks ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Automatic MARTINI parametrization of small organic molecules☆70Updated 5 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 2 months ago