JacksonBurns / py2sambvca
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
☆21Updated 8 months ago
Alternatives and similar repositories for py2sambvca:
Users that are interested in py2sambvca are comparing it to the libraries listed below
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- ☆34Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- MLP training for molecular systems☆41Updated last month
- ☆61Updated last month
- ☆39Updated 2 years ago
- tmQM dataset files☆46Updated 5 months ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 7 months ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- AI-enhanced computational chemistry☆73Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆21Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated 2 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆47Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 6 months ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆27Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 4 months ago