[Openmd-users] OpenMD version 2.3

Dan Gezelter gezelter at nd.edu
Fri Mar 20 15:19:51 EDT 2015

Dear OpenMD users and developers,

We are pleased to announce the availability of OpenMD version 2.3. In addition to bug fixes and significant performance improvements, there are new features that have been added to the code since the 2.2 release:

New Features:
• 20% performance improvement
• New analysis code: SequentialProps, which can be used to compute time-dependent contact angles for droplets spreading on surfaces.
• Selection syntax now allows selection of objects at the molecule-level or particular bonds, bends, torsions, etc.
• New post-processing scripts:
	• vcorr2spectrum – allows easy calculation of vibrational power spectra
	• stat2dielectric – allows computation of dielectric constants
	• mdShrink – Skips every n frames of an OpenMD dump file and loads it into new dump file
• New modules for StaticProps:
	• System-wide Multipole Sums (dipole and quadrupole)
	• Geometric Hydrogen Bond statistics
	• Tetrahedrality parameters sorted by Z, or prepared for volume rendering
	• New FCCofR and IcosahedralOfR analyzers for local orientational ordering statistics
	• Now allows 3-selection operation of the 2-dimensional g(r) analyzers
• New module for DynamicsProps: Frequency Fluctuation Correlation Function
• New perturbation: Uniform Electric Field Gradients
• New integrator: NPA integration (constant normal pressure and surface area)
• New stats options: Box Quadrupole
• More useful md-solvator error messages (will now exit when solute and solvent boxes are not identical).
• Changes to allow topology-based force-field overrides in include files.
• To increase performance, we have deprecated the cutoffPolicy option

Build Fixes:
• Build now looks for numpy in python installation
• Simpler and easier builds by linking dynamically with qhull
• Updated the manual and code documentation
• Builds that use g++ to compile now turn on -Wall by default

Bug fixes
• Fixes for md2md utility script
• Selection fixes when selecting using integer parameters
• Fixes to HullFinder (and by extension to RNEMD) for getSurfaceArea() call
• Fixes for torsion types which define 180_is_trans
• Fixed a selection non-overlap issue when doing particle time correlation functions
• Fixed older samples to use newer syntax
• Fixed the progress bar to write 100% when a simulation is done

Grab a copy now at the Download page:  http://openmd.org/?page_id=20

  J. Daniel Gezelter
  Associate Professor of Chemistry
  Department of Chemistry and Biochemistry
  251 Nieuwland Science Hall
  University of Notre Dame
  Notre Dame, IN 46556-5670

  phone:  +1 (574) 631-7595
  e-mail: gezelter at nd.edu
  web:    http://www.nd.edu/~gezelter

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