[Openmd-users] version 1.1.3
Dan Gezelter
gezelter at nd.edu
Wed Oct 20 09:11:56 EDT 2010
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
***********************************************
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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