We are pleased to announce the availability of OpenMD version 2.2. This is primarily a performance and bug-fix release, but there are some new features that have been added to the code since the 2.1 release:
- New non-bonded constraints can now be specified within a molecule
- RNEMD statistics now give reasonable error bars based on 95% confidence intervals
- The pAngle module in StaticProps can now use multiple selections or selection offsets to define vectors
- Fixes to deal with deprecation of MPI C++ bindings in openmpi. We’ve reverted back to the C calls
- Fixes for compilation with MPICH
- Fixes to the g(r,θ) and g(r,ω) modules in StaticProps
- Memory reporting and memory management fixes in the BlockSnapshotManager – this fixed correlation functions for very large trajectory files
- Bond extension autocorrelation function (–bondcorr) was added to DynamicProps
- Fixed BondType parser bugs
- Made some of the information messages a bit less scary
- Added some interesting builder samples
- Started some internal work to migrate to git
Go grab it at the Download page!