PodewitzLab / PyConSolv
☆19Updated last month
Related projects ⓘ
Alternatives and complementary repositories for PyConSolv
- ☆26Updated 10 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- ☆29Updated last year
- ☆35Updated last year
- ☆33Updated 8 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆10Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated 3 weeks ago
- Advanced toolkit for binding free energy calculations☆31Updated last month
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆18Updated 4 months ago
- Molecular Library Toolbox☆48Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Store your chemical data in a single file!☆12Updated 6 months ago
- ☆32Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- A fragment-based molecular assembly toolkit☆22Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- ☆37Updated 3 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆24Updated 4 months ago
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- ☆12Updated last year
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆12Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 9 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago