Published: On

MedeA® 2.10 released

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.

Publish while: 
2012 May 3 - 02 - 2012 Jul 2 - 11

News & Views

Dr. David Rigby will be speaking at the Golden Gate Polymer Forum on July 26th. Register here to attend!

Applications in Chemical Engineering and the Oil & Gas Industry. Watch it here!

Our scientists are traveling in June to give presentations on many materials and programs...

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