essex-lab / grandLinks
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
☆72Updated 2 years ago
Alternatives and similar repositories for grand
Users that are interested in grand are comparing it to the libraries listed below
Sorting:
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- ☆65Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months 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
- ☆39Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated 3 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 4 months ago
- Density based object completion over PBC.☆30Updated 10 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆32Updated 2 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 4 months ago
- 📐 Symmetry-corrected RMSD in Python☆107Updated last month
- ☆30Updated 2 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated 3 weeks ago
- ☆56Updated 2 years ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆32Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated 3 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆38Updated 4 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 2 weeks ago
- LoQI: Low Energy QM Informed Conformer Generation☆40Updated 2 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year