MedeA® 2.10 focuses on polymer and general organic simulation capabilities. This release is intended for customers wishing to explore the latest in polymer simulation capabilities.
- Intuitive PolymerBuilder for the creation of any desired polymer.
- Extensive and extensible repeat unit library that includes 125 standard repeat units.
- Interactive arbitrary repeat unit construction and definition.
- Amorphous Materials Builder to create polymeric and general amorphous condensed systems for atomistic simulation.
Property Calculation Enhancements:
- Easily construct amorphous materials models within flowcharts.
- Calculate mechanical properties for amorphous systems, including:
- Hill-Walpole bounds analysis,
- Automated management of calculation sets needed to produce statistically meaningful results.
- Construction and employment of arbitrary structure sets for use with and within flowcharts.
- Sorption isotherm calculations are readily automated using flowcharts.
- New random substitution, deletion, and forcefield type assignment stages.
- Additional property variables for flowcharts.
- Handling of subsets for diffusion calculations improvements.
- Enhanced thermal conductivity unit handling.
- Multiple graphing enhancements and upgrades for easy export of data and graphical images.
- Import/export enhancements for non-periodic systems.
- Updates for VASP GW and electronic analysis.
- Rahman's argon forcefield has been added to the MedeA® environment forcefield set.
With the pending distribution of new VASP potentials, an upcoming release of MedeA® will represent a broad suite of updates of interest to all users. Please note that this release introduces significant changes to the TaskServer and requires the upgrade of all TaskServer implementations.