cathedralpkg / Pilgrim
A thermal rate constant calculator and kinetics Monte Carlo Simulator
☆13Updated 9 months ago
Alternatives and similar repositories for Pilgrim:
Users that are interested in Pilgrim are comparing it to the libraries listed below
- ☆14Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆58Updated this week
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆14Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆55Updated last week
- code for ZStruct-2☆13Updated 4 months ago
- ☆39Updated 2 years ago
- Gromacs to Lammps simulation converter☆72Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 8 months ago
- Force field for ionic liquids☆59Updated 5 months ago
- High-throughput molecular simulation toolkit☆12Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 6 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Automated reaction pathway search for gas-phase molecules☆50Updated this week
- ☆61Updated last month
- ☆25Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated this week
- ☆26Updated 2 years ago