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.