jensengroup / molcalcLinks
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
☆87Updated 2 years ago
Alternatives and similar repositories for molcalc
Users that are interested in molcalc are comparing it to the libraries listed below
Sorting:
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆14Updated 3 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- psi4+RDKit☆101Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- ☆60Updated 2 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated 11 months ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆42Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆112Updated 3 months ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- ☆50Updated 10 months ago
- Workshop teaching QMMM using Amber☆63Updated 2 years ago
- Experimental and calculated small molecule hydration free energies☆119Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year
- Python Library for Automating Molecular Simulations☆81Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 3 weeks ago