palmergroup / hmcwithlammps
☆13Updated 6 years ago
Alternatives and similar repositories for hmcwithlammps:
Users that are interested in hmcwithlammps are comparing it to the libraries listed below
- ☆42Updated 4 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 7 months ago
- CmuMD implementation for PLUMED2☆15Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆23Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆34Updated this week
- LAMMPS plugin for AiiDA☆25Updated last week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- A GROMACS implementation of the ClayFF force field☆32Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆51Updated 3 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆25Updated 3 years ago
- GROMACS input files☆18Updated last year
- ☆26Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- computer simulation data analysis package☆17Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆35Updated 3 years ago
- ☆28Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- A collection of Python codes to calculate physical properties from molecular dynamics simulations.☆14Updated 5 months ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- ☆35Updated last week
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆56Updated 2 months ago
- On-the-fly calculation of Transport Properties☆23Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- add the influence of external field to REANN model☆23Updated 5 months ago
- A... M... L...☆47Updated 3 years ago