We are pleased to announce the release of OpenMD version 1.1.4. This version is a primarily bugfix release, and is recommended for all users of OpenMD. New things include:

• Fixed a bug on atomic torques for MPI jobs involving directional (Sticky, GayBerne) atoms.
• Added a new NPTsz integrator (similar to NPTxyz, but locks the expansion / contraction of the x and y axes together).

We are pleased to announce the release of OpenMD version 1.1.3. This version is a bugfix release, and is recommended for all users of OpenMD. New things include:

• Fixed a bug in doForces that was causing errors in the total potential
• Added a count option in StaticProps (useful for counting atoms that match selection criteria)

We are pleased to announce the release of OpenMD version 1.1.2. This version is largely a bugfix and performance release, and is recommended for all users of OpenMD. New things include:

• Fixed a bug with FCFLAGS in the configure script
• Fixed a configure script bug for qhull with C++ compilers
• Fixed a bug with the conserved quantity in NPTxyz
• Performance enhancements in main force loop (replaced slow anint with floor & ceiling) (10-20% speedup!)

We are pleased to announce the release of OpenMD version 1.1.1. This version is largely a bugfix release, and is recommended for all users of OpenMD. New things include:

• Fixed calls to getCharge for non-charge atoms (triggered by shifted pot / shifted force computations of self-self interactions without point charges on topologically connected molecules).
• gcc 4.4 compatibility in ProgressBar
• Revamped the visitor architecture to allow for easier conversion of internal data structures into xyz files for export and display.
• Added svn revision numbering for banner display.

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 things 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.

We are pleased to announce the release of OpenMD version 1.0.1 This version is largely a bugfix release, and is recommended for all users of OpenMD.  New things include:

• Fixed the install procedures in the samples  and forceField directories.
• Fixed Restraints, RestReader and RestWriter so that they work in parallel simulations.
• Added a few new keywords to control how the constant-pressure hull method is invoked.
• Added include lines for compatibility with gcc 4.4

We are pleased to announce the release of OpenMD version 1.0. This version is a substantial rewrite and includes many new features relative to our old code (OOPSE):

• A new MD (meta-data) input file format
• Amber force field and numerous other changes to aid in protein simulation
• New Hydrodynamics code to allow Langevin simulation of rigid bodies of arbitrary shapes (this is particularly useful for coarse-grained simulations)
• New electrostatics code including the efficient damped-shifted-force method
• A new Langevin Hull constant pressure algorithm