mme-ucl / CmuMD
CmuMD implementation for PLUMED2
☆15Updated last year
Alternatives and similar repositories for CmuMD:
Users that are interested in CmuMD are comparing it to the libraries listed below
- ☆27Updated 2 years ago
- GROMACS input files☆19Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆17Updated 2 years ago
- ☆42Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 4 months ago
- A TCL code for the calculation of mass/number density of a system.☆16Updated 9 months ago
- ☆17Updated last week
- ☆28Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 5 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 10 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆36Updated last month
- A... M... L...☆48Updated 3 years ago
- zeo++ fork of the LSMO☆11Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆38Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated 2 months ago
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year