orlandoacevedo / DES
Deep eutectic solvent force field parameters (OPLS-DES)
☆13Updated 2 years ago
Alternatives and similar repositories for DES:
Users that are interested in DES are comparing it to the libraries listed below
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- Gromacs to Lammps simulation converter☆73Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆28Updated this week
- This software is a general purpose classical simulation package.☆55Updated this week
- code for single-ended and double-ended molecular GSM☆55Updated last month
- ☆17Updated 2 weeks ago
- Force field for ionic liquids☆62Updated 7 months ago
- CmuMD implementation for PLUMED2☆15Updated last year
- python scripts useful to users of computational chemistry software☆40Updated 2 years ago
- ☆51Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- ☆27Updated 2 years ago
- ☆65Updated this week
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Thermal and photochemical reaction path optimization and discovery☆61Updated 10 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- On-the-fly calculation of Transport Properties☆23Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆18Updated 2 years ago
- A... M... L...☆47Updated 3 years ago
- ☆42Updated 4 years ago
- A GROMACS implementation of the ClayFF force field☆33Updated 2 years ago
- ☆41Updated 2 years ago
- A TCL code for the calculation of mass/number density of a system.☆16Updated 8 months ago
- ☆31Updated last month