mme-ucl / CmuMD
CmuMD implementation for PLUMED2
☆16Updated last year
Alternatives and similar repositories for CmuMD
Users that are interested in CmuMD are comparing it to the libraries listed below
Sorting:
- ☆27Updated 2 years ago
- ☆21Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆12Updated 2 years ago
- A TCL code for the calculation of mass/number density of a system.☆17Updated 11 months ago
- GROMACS input files☆19Updated 2 years ago
- 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
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆27Updated last year
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- ☆37Updated 3 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- ☆37Updated last week
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆32Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- Personal functions for making Pyplot Python figures☆17Updated 7 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆43Updated 4 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago