simongravelle / gromacs-input-files
GROMACS input files
☆19Updated last year
Alternatives and similar repositories for gromacs-input-files:
Users that are interested in gromacs-input-files are comparing it to the libraries listed below
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆27Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- CmuMD implementation for PLUMED2☆16Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Personal functions for making Pyplot Python figures☆16Updated 7 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- VMD plugin for manipulating topology information☆36Updated 2 weeks ago
- ☆37Updated 2 months ago
- Convert files from the ATB repository to LAMMPS format☆19Updated 6 months ago
- ☆12Updated 2 years ago
- ☆34Updated 3 weeks ago
- A GROMACS implementation of the ClayFF force field☆35Updated 2 years ago
- ☆43Updated 4 years ago
- Gromacs to Lammps simulation converter☆78Updated last year
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated 3 weeks ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- A TCL code for the calculation of mass/number density of a system.☆17Updated 10 months ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- ☆12Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago