orlandoacevedo / DES
Deep eutectic solvent force field parameters (OPLS-DES)
☆12Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for DES
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- ☆24Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- ☆39Updated 4 years ago
- ☆21Updated last week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- CmuMD implementation for PLUMED2☆14Updated last year
- Personal functions for making Pyplot Python figures☆10Updated last month
- ☆55Updated 2 weeks ago
- Gromacs to Lammps simulation converter☆69Updated 11 months ago
- Force field for ionic liquids☆55Updated 3 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆35Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆46Updated 10 months ago
- Thermal and photochemical reaction path optimization and discovery☆57Updated 6 months ago
- ☆48Updated 3 years ago
- VMD plugin for manipulating topology information☆31Updated last year
- ☆28Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆53Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- This software is a general purpose classical simulation package.☆46Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆11Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week
- ☆15Updated last month
- MLP training for molecular systems☆40Updated 2 weeks ago