simongravelle / gromacs-input-filesLinks
GROMACS input files
☆19Updated 2 years ago
Alternatives and similar repositories for gromacs-input-files
Users that are interested in gromacs-input-files are comparing it to the libraries listed below
Sorting:
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- ☆45Updated 5 years ago
- ☆30Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- ☆42Updated last month
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Personal functions for making Pyplot Python figures☆18Updated 10 months ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆57Updated last month
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆55Updated 3 weeks ago
- ☆39Updated 6 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆44Updated 2 months ago
- Force field for ionic liquids☆66Updated 2 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years 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
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- CmuMD implementation for PLUMED2☆19Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- ☆13Updated 3 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated last month
- Gromacs to Lammps simulation converter☆83Updated last year