simongravelle / LAMMPS-moleculesLinks
Template of molecule for LAMMPS
☆12Updated last year
Alternatives and similar repositories for LAMMPS-molecules
Users that are interested in LAMMPS-molecules are comparing it to the libraries listed below
Sorting:
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆10Updated last year
- Repository of the gromacstutorials webpage☆11Updated 2 months ago
- LAMMPS input from lammpstutorials.github.io☆44Updated 3 months ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Updated 3 years ago
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25Updated 2 months ago
- Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, dat…☆14Updated 3 weeks ago
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆11Updated 5 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- LAMMPS tutorials for both beginners and advanced users☆117Updated this week
- Command line interface for MDAnalysis☆21Updated last year
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆28Updated last week
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆85Updated 3 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- A Benchmark Implementation of COSMO-SAC☆64Updated 3 weeks ago
- GROMACS input files☆19Updated 2 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆83Updated last week
- Automated reaction pathway search for gas-phase molecules☆57Updated 2 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆90Updated this week
- Personal functions for making Pyplot Python figures☆17Updated 9 months ago
- Simple Molecular Dynamics code for Discovery-Driven approach to real gas properties.☆24Updated 2 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆65Updated 4 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆42Updated 3 years ago
- How-to perform LAMMPS simulations☆14Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago