[Openmd-users] OpenMD version 1.1

[Dan Gezelter]

We are pleased to announce the release of OpenMD version 1.1. This version fixes a number of bugs and provides extended functionality for some of the utility programs. It is recommended for all users of OpenMD. 

New features include:
	
• Added a Progress bar to print out how long the simulation has remaining.
• Fixed ConvexHull code and added “select hull” as valid selection syntax.
• Fixed over-specificity in md-solvator and fixed installation bug.
• Fixed parameter typo for minimizer.
• Fixed gradients for minimization of rigid bodies
• Added EAM line for Art Voter’s aluminium potential
• Added NaN / INF detectors to DumpWriter and StatWriter
• Added a new correlation function (gofrz) to do slab-segregated g(r) calculations. This computes at g(r) for pairs while requiring the z coordinates of the two sites to be at fixed separations. The data is output in: r, z, g(r,z).
• Fixed a number of bugs in GhostBend and GhostTorsion.
• Fixed a bug in Torsion (and GhostTorsion) triggered by configurations with colinear atoms. The problem was discovered by Brett Donovan. Thanks, Brett!
• Added a new CosineBendType
• Updated the visitor architecture to make it easier to extend
• Updated Dump2XYZ to output velocities, forces, or vectors if requested.

Download the package here:  http://openmd.net/?page_id=20

Or simply do an "svn update" and remake the program if you have a development copy.

Enjoy!

 --Dan


***********************************************************************
  J. Daniel Gezelter
  Associate Professor                                        Director
  University of Notre Dame                    The OpenScience Project

  gezelter at nd.edu                            gezelter at openscience.org
  http://www.nd.edu/~gezelter              http://www.openscience.org
***********************************************************************