palmergroup / hmcwithlammps
☆12Updated 5 years ago
Related projects: ⓘ
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆19Updated last year
- ☆37Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 2 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- ☆11Updated last year
- CmuMD implementation for PLUMED2☆14Updated last year
- LAMMPS plugin for AiiDA☆22Updated this week
- ☆24Updated last week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆28Updated this week
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆13Updated 3 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆52Updated 11 months ago
- computer simulation data analysis package☆16Updated last year
- Convert PDB files to LAMMPS data and force field files.☆18Updated 6 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- ☆23Updated last year
- add the influence of external field to REANN model☆22Updated 4 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆50Updated last month
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆29Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆47Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆26Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆31Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 7 months ago
- ☆30Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆16Updated 3 years ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Updated 7 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last year
- A... M... L...☆45Updated 2 years ago