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urptools's Introduction

URPTools

This is a bunch of stand-alone (linux) tools that I during the years have made for numerical computations in the field of condensed matter physics/chemistry. Feel free to use the programs, write me about bugs, suggestions or questions (e-mail: ulf AT urp.dk). I would also be happy to hear if you make use of these programs.

Ulf R. Pedersen

List of programs

Program Name Brief Description
cluster_analysis Perform a cluster analysis of connected nodes
dat2wav Convert an input of float values to an WAV audio file
hard_spheres Simulation of hard spheres (work in progress)
lattice_gas Monte Carlo simulations of a 2D lattice gas
make_lattice Setup crystal lattices like FCC, BCC or NaCl
mbar Implimentation of the MBAR algorithm for reweighting an umbrella sampling
rotational_order Computes the Steinhard Q6 order-parameter, and the Lechner-Dellago version
traj Programs for analysing molecular dynamics trajectories

Download and build (linux)

  1. Clone and navigate to the git repository
git clone https://github.com/urpedersen/URPTools.git
cd URPTools

Later, the newest branch can be downloaded with

git pull
  1. Move into a program directory and read about how to build and usage
cd PROGRAM
cat readme.md

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