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atom

Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems

auto-gpt

An experimental open-source attempt to make GPT-4 fully autonomous.

cage-correlation-function

Computation of cage correlation function using trajectory files from LAMMPS

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

chemicals

chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)

clayff

A GROMACS implementation of the ClayFF force field

cp2k

Quantum chemistry and solid state physics software package

deft

classical density-functional theory

desorption

Deep Neural Network Learning of Complex Binary Sorption Equilibria from Molecular Simulation Data

dft

A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e. near an infinite hard or soft wall.

diffusiongls

Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.

elasticpost

POST code for second order elastic constant

elba-lammps

Automatically exported from code.google.com/p/elba-lammps

etomica

feos

A collection of all equation of state and DFT models implemented within the FeOs framework.

feos-core

Core traits and functionalities for the `feos` project.

feos-dft

Generic classical DFT implementations for the `feos` project.

feos-pcsaft

Implementation of the PC-SAFT equation of state and corresponding Helmholtz energy functional.

fffit

fluidfreeenergyforlammps

Fluid-phase Free-energy Calculation package for LAMMPS

graphene_tensile_test

LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample

gro2lam

Gromacs to Lammps simulation converter

gromacs

GROMACS input files

hfcs-fffit

Force field fitting for HFCs with fffit package

imogolite

Various scripts used during my master internship

jrb_fdft

MATLAB code for fluids density functional theory

kirkwood-g-factor

Computation of the g-factor (dipole correlation) using trajectory file from LAMMPS

lammps

Public development project of the LAMMPS MD software package

lammps-1

LAMMPS input files

lammps_examples

Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models