cathedralpkg / PilgrimLinks
A thermal rate constant calculator and kinetics Monte Carlo Simulator
☆13Updated last year
Alternatives and similar repositories for Pilgrim
Users that are interested in Pilgrim are comparing it to the libraries listed below
Sorting:
- ☆14Updated 2 years ago
- code for ZStruct-2☆14Updated 9 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- ☆43Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- ☆39Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated last week
- A build recipe for Multiwfn on MacOS☆31Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 6 months ago
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- python scripts useful to users of computational chemistry software☆42Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- ☆27Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆26Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Force field for ionic liquids☆64Updated last week
- Gromacs to Lammps simulation converter☆79Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago