[Openmd-users] version 1.1.3

[Dan Gezelter]

Shenyu Kuang discovered a bug in doForces (introduced between 1.1.1 and 1.1.2) that was causing incorrect reporting of the potential.  It has been fixed, and 1.1.3 was posted last night.  

The new version is downloadable here:  http://openmd.net/releases/openmd-1.1.3.tar.gz
Or by doing an svn update on your copy of the tree.

Other changes in 1.1.3:
 
* The "count" option in StaticProps to give statistics on the number of objects that match a particular selection criteria.
* The selection syntax to compare distance of a particle from the origin of the coordinate system.

These last two features allow you to query a dump file as follows:

  staticProps -i file.dump --count --sele1="select SPCE_RB_0 && r < 10"

This will provide statistics on the number of SPCE molecules are within a 10 angstrom radius of the origin.


 --D

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

  phone:  +1 (574) 631-7595
  fax:    +1 (574) 631-6652
  e-mail: gezelter at nd.edu
  web:    http://www.nd.edu/~gezelter
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