We are pleased to announce the availability of OpenMD version 2.0. This version represents a complete rewrite of the low-level force routines into C++. Here are some features that have been added to the code since the latest release:

  • The low-level loops, non-bonded interactions, and parallelization have been completely rewritten into C++ and should be faster.
  • The build system has been converted to CMake, which makes builds approximately 4 times faster than previous versions.
  • Multiple overlapping non-bonded interactions can be defined explicitly for two atom types.
  • There’s a new velocity-shearing and scaling (VSS) method for reverse non-equilibrium molecular dynamics (RNEMD).
  • We have added a completely new optimization library.
  • The selection syntax has been parallelized and now works during parallel simulations.
  • New correlation functions:  Selection survival correlation functions.
  • New correlation functions: Helfand-moments for thermal conductivity [Viscardy et al. JCP 126, 184513 (2007)]
  • Users can specify an electric field and we have added an architecture for external perturbations.
  • OpenMD now uses Gay-Berne strength parameter mixing ideas from Wu et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the dissimilar particle mixing behavior to be the same whichever order the two particles come in. This does require that the force field file to specify explicitly the values for epsilon in the cross (X), side-by-side (S),  and end-to-end (E) configurations.

There are also a few hundred bugs that have been fixed in this release.

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