delemottelab / demystifying
☆19Updated 4 years ago
Related projects: ⓘ
- 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…☆49Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 7 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆51Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- Package for consistent reporting of relative free energy results☆37Updated 3 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆31Updated last year
- A comprehensive toolkit for predicting free energies☆49Updated 3 weeks ago
- Solvation Structure and Thermodynamic Mapping☆38Updated 5 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated 7 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆17Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆26Updated 2 weeks ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- ☆63Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆54Updated last week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated 2 weeks ago
- TUPÃ was developed to analyze electric field properties in molecular simulations☆21Updated 4 months ago
- Stable version of MCCE.☆9Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- Alchemical tools for OpenMM☆9Updated 3 years ago
- ☆14Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- Physical validation of molecular simulations☆55Updated 2 months ago
- Python program for modelling and simulating polymers.☆24Updated this week
- Repository for Chemical Perception Sampling Tools☆19Updated last month
- pKa estimates for proteins using an ensemble approach☆25Updated last month