openmm / openmm-plumedLinks
OpenMM plugin to interface with PLUMED
☆68Updated 7 months ago
Alternatives and similar repositories for openmm-plumed
Users that are interested in openmm-plumed 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
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- ☆56Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- ☆65Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated last week
- 📐 Symmetry-corrected RMSD in Python☆104Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆39Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- Martini 3 small molecule database☆65Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- Experimental and calculated small molecule hydration free energies☆124Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Density based object completion over PBC.☆30Updated 9 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Robust Equilibration Detection☆25Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- High level API for using machine learning models in OpenMM simulations☆126Updated last month
- psi4+RDKit☆102Updated 4 months ago
- Describe and apply transformation on molecular structures and topologies☆121Updated 3 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 4 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆139Updated 3 weeks ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- An application for configuring and running simulations with OpenMM☆73Updated last week
- The public versio☆64Updated 2 years ago