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MDAPackmol

MDAnalysis wrapper around Packmol

VACF_C

Velocity autocorrelation function from LAMMPS output in C

ising_model

Two programs that export numerical data from the Monte-Carlo solutions of the 2 and 3-Dimensional Ising models. As well as a program to plot the data and the spin fields.

compute_fep

Free energy perturbation in LAMMPS.

extending-lammps-zh

我盗版我自己

ibi-coarse-graining

A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.

thermof

Thermal transport in MOFs

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

HydrogenBondAnalysis

Analyze hydrogen bonding network from a molecular dynamics simulation trajectory

LammpsPostprocessing

Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data

order-parameter-framework

Local order parameter framework for block copolymer phases

ADAblock

ADAblock: Automated Defect Analysis for Block Copolymers

scg4py

Python package for building coarse-grained models using the Iterative Boltzmann Inversion (IBI) and Inverse Monte Carlo (IMC) methods

MolecularDynamics

lennard-jones-particles-c

Molecular Dynamics simulation of a microcanonical ensemble of 10000 particles subject to Lennard-Jones interactions

mdsim

Simple implementation of a molecular dynamics integrator written in C.

Molecular_Dynamics_Simulation

Molecular_Dynamics_Simulation

crystal_contacts_analysis

Analyse crystal contacts in crystal structures

Lammps_tools

Some scripting tools used for lammps input or output

Polymers

A series of codes that analyze the output of a LAMMPS simulation of mucus.

gcc_five_minute

gcc五分钟系列

pairgen

Autogenerate LAMMPS pairstyles

lammps-logfile

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

mdDiffusionToolbox

Post-process LAMMPS output files for diffusion coefficients

diffusion-coefficient

Calculate the Diffusion Coefficient using LAMMPS

poly-lammps

polymer simulations with lammps

cg_md_polymerization

Polymerization algorithm in MD (lammps and ESPResSo++)

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Lammps-Data-File-Generator

Generate data file for lammps using force field and a POSCAR (VASP) like input file.