We are pleased to announce the availability of OpenMD version 2.1. This is primarily a performance and bug-fix release, but there are some new features that have been added to the code since the 2.0 release:

  • The electrostatics code has been completely re-written and two new real-space methods are available for testing for multipole-multipole interactions (look for upcoming papers on this subject).
  • We’ve added some spatial analysis tools to  StaticProps that can compute properties as a function of the z-axis (in periodic boundaries) or as a function of radius (in non-periodic simulations). These properties include: temperature, density, velocity, angular velocity, and tetrahedral order parameters.
  • OpenMD now builds on a much wider array of compilers.
  • New perturbation: Static electric fields can be applied to the simulation.
  • The reverse non-equilibrium molecular dynamics (RNEMD) methods now allow for exchanges in non-periodic geometries.
  • New utility program: “recenter”  which centers non-periodic simulations at specified points in space.
  • New builder utility: “icosahedralBuilder” which creates single-component nanoparticles in interesting geometries like:
    • Mackay Icosahedra
    • truncated decahedra (e.g. pentagonal rods)
    • ino-decahedra
    • curling-stone decahedra
    • other common nanoparticle geometries
  • New samples (and sample builders) to test the multipole electrostatics code for multipolar crystals.
  • New bonded potential function: HarmonicInversionType for GROMOS and CHARMM-style force fields.
  • Inversions can now be specified using center and satellites keywords.
  • Added  “region” constraints for fluctuating charge force fields.
  • New electrostatic method: single-processor implementation of a multipolar Ewald sum.
  • New correlation function: COH(z,t), which is a spatially-resolved OH bond time correlation function for water.
  • Significant performance boost over 2.0