Becksteinlab / MDPOWLinks
Calculation of water/solvent partition coefficients with Gromacs.
☆28Updated last year
Alternatives and similar repositories for MDPOW
Users that are interested in MDPOW are comparing it to the libraries listed below
Sorting:
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 4 months ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 3 weeks ago
- ☆44Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- ☆39Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆43Updated 2 weeks ago
- User Guide for MDAnalysis☆27Updated 2 weeks ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆69Updated 8 months ago
- ☆65Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Accurate prediction of protein pKa with representation learning☆44Updated 8 months ago
- ☆32Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year