MolSSI / covidLinks
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
☆31Updated last year
Alternatives and similar repositories for covid
Users that are interested in covid are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆57Updated this week
- Package for consistent reporting of relative free energy results☆39Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated last week
- ☆39Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- ☆65Updated 2 months ago
- ☆44Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 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…☆54Updated last year
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last week
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆36Updated last week
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- User Guide for MDAnalysis☆27Updated this week
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- Density based object completion over PBC.☆30Updated 10 months ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- An open set of tools for automating tasks relating to small molecules☆68Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆105Updated last month
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆30Updated last year