sb-ncbr / ChargeFW2Links
The core part of Atomic Charge Calculator II.
☆29Updated last month
Alternatives and similar repositories for ChargeFW2
Users that are interested in ChargeFW2 are comparing it to the libraries listed below
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Updated 2 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆52Updated 9 months ago
- ☆24Updated 7 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- Platforms to predict reactivity for substitution reactions.☆21Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- ☆36Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆57Updated 2 months ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 6 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- ☆44Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 3 weeks ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- The pDynamo molecular modeling and simulation program☆44Updated 2 months ago
- ☆76Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- ☆31Updated 2 years ago
- ☆25Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago