mme-ucl / CmuMDLinks
CmuMD implementation for PLUMED2
☆19Updated last year
Alternatives and similar repositories for CmuMD
Users that are interested in CmuMD are comparing it to the libraries listed below
Sorting:
- ☆30Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆64Updated 11 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- ☆44Updated 5 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 3 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated this week
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆53Updated last month
- ☆29Updated last year
- ☆42Updated last week
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- A... M... L...☆50Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Force field for ionic liquids☆65Updated 2 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆21Updated last week
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- Tutorials related to GPUMD☆41Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆82Updated last year
- A Python/Fortran order parameter analysis library☆12Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆39Updated 5 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆32Updated this week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆43Updated last month
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- ☆108Updated 2 years ago