jvermaas / LigninBuilder
VMD Plugin and associated scripts to build lignin structures from topological specifications
☆13Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for LigninBuilder
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- A set of tutorials to introduce new users to mBuild☆10Updated 3 years ago
- ☆55Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- code for single-ended and double-ended molecular GSM☆53Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- Tools to interface ChIMES with various external codes.☆20Updated 3 months ago
- ☆13Updated 2 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- A python script to plot an energy level diagram from an input file.☆27Updated 3 years ago
- tmQM dataset files☆46Updated 3 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- MLP training for molecular systems☆40Updated 2 weeks ago
- A Python code to quickly derive ab initio parameterized force fields.☆38Updated last year
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Light-weight tight-binding framework☆97Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆31Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆20Updated this week
- Quick Reaction Coordinate using Python☆36Updated 4 months ago