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archer2-advanced-use-of-lammps

Repo for Advanced Use of LAMMPS course 2024-01-17

archer2-docs

Repository for draft ARCHER2 documentation

archer2-intro-package

Introduction to ARCHER2 for researchers using pre-installed software

archer2-intro-to-lammps

archer2-python-data-analysis

Material on using ARCHER2 following on from the Data Carpentry workshop on Data Analysis and Visualisation in Python.

build-instructions

Contains build scripts and instructions for software on a variety of UK HPC resources

c4p-computer-setup---camp-group

Guide for the setup of the OS and software of the C4P computer

cirrus-docs

dotfiles

Personal dotfiles

epcc-reframe

Repository for Reframe configuration and tests for EPCC systems

epic

Elliptical Parcel-in-Cell model for fluid dynamics

euler

gmo_nr_sans_md

ESI for "Experimental and Simulation Study of Self-Assembly and Surface Adsorption of Glycerol Monooleate in n-Dodecane onto Iron Oxide"

lammps-st3

LAMMPS snippets for Sublime Text 3

lammpsgenie

lammps data file merge

lbd

pofrcom

Calculates p(r) for the centre of mass of a functional group

probdist

creates a probability distribution function from a sequence of pairs of coordinates in xyz format

propc

Simulates form factor [p(q)] from lammps trajectory file

psc

rdp_com

Calculates the radial density profile from the COM of a system.

safe-docs

Documentation source for the EPCC SAFE.

smilei

Particle-in-cell code for plasma simulation

trial_rdf

RDF from MDtraj "http://mdtraj.org/1.9.3/index.html"

vim-sentence-chopper

version-control friendly text formatting

xyz_com_merge

Merges an xyz file with a .dat file of the COM of a system.