What’s New in MedeA® version 2.10?

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.

Polymers:

• 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.

Additional Enhancements:

• 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.