ChristopherAMyers / QM_MM_SimulationsLinks
a Python program for running QM/MM simulations using Q-Chem and OpenMM
☆12Updated 3 years ago
Alternatives and similar repositories for QM_MM_Simulations
Users that are interested in QM_MM_Simulations are comparing it to the libraries listed below
Sorting:
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 10 months ago
- Python program for modelling and simulating polymers.☆38Updated this week
- ☆17Updated 2 years 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…☆53Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Toolkit containing explicit classical free energy derivatives for computing solvation (hydration) energies of molecules. Provides a no-ha…☆8Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Mindless molecule generator in a Python package.☆38Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 2 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated 3 weeks ago
- ☆34Updated last month
- ☆11Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆10Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆64Updated 2 months ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Repository for MD methods and analysis from submitted or published work☆18Updated 2 years ago
- A package for all physics based/related models☆52Updated 10 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- AIMNet-NSE model☆45Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last month
- ☆65Updated last year