Irradiation induced embrittlement of reactor presssure vessel steels - exploring the effect of irradiation on the phosphorus segregation to grain boundaries in alpha iron. Using LAMMPS and python scripts.

Parametrize a LAMMPS data file with a CHARMM force field

Computation of elastic properties of nickel in LAMMPS with Python

VACF-C parallelized with MPI

Velocity autocorrelation function from LAMMPS output in C

Bottom-up topology maker for LAMMPS

A bunch of C++/Python scripts/libs to read/analyse MD trajectories, especially LAMMPS.

The LAMMPS engine-wrapper for the SimPhoNy framework

❄️ Aluminum crystal melting in LAMMPS

Python tool to write Lammps input file based on template and parameters file.

Utility for automatic restarts of CMD (LAMMPS) calculations on a HPC cluster using a queue system (Torque/PBS)

Visualising of a simple chain of particle using LAMMPS

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

An isothermal implementation of Smoothed Dissipative Particle Dynamics for LAMMPS

Benchmarking results for HPC Midlands+.

Object-Oriented Script to aid in creating LAMMPS data files.

Singularity container

Updates to the USER-DPD package in the LAMMPS MD software package.