Published: On

MedeA® 2.15 released

What’s New in MedeA Version 2.15

MedeA 2.15 brings substantial new capabilities and features to the MedeA® environment: P3C (Polymer Property Prediction using Correlation) now provides interactive property reporting which can be used during the construction of repeat units, InfoMaticA structural databases have been enhanced to reflect the latest updates to vendor databases, and the LAMMPS version employed by MedeA-LAMMPS has been updated to enable the use of a range of the latest LAMMPS developments and forcefield capabilities.

Extensive enhancements to the MedeA® environment include support for IntelMPI 4.1 for improved compute server performance, a new Flowchart library, and improved support for fixed atoms in Clean and Simple Dynamics.

MedeA® is the leading environment for Materials Design®, modeling, and simulation for Windows and Linux environments.

MedeA 2.15 New Features

MedeA-LAMMPS:

  • Featuring the latest (February 2014, stable) version of the LAMMPS executable on all supported platforms
  • MedeA® specific customizations (including updated minimizer, in-memory velocity auto-correlation function accumulation, and cohesive energy calculations)

MedeA-Electronics:

  • Performance improvements and general enhancements
  • Enhanced support for transport properties calculated with hybrid functionals
  • Fermi Surfaces and Transport Functions enhancements
  • Directional electronic masses

MedeA-VASP:

  • Enhancements for metaGGA band structure and density of states calculations
  • Optional creation of formatted WAVECAR for advanced applications
  • Support for explicit user supplied system charge
  • Enhanced operation and analysis of VASP stages in flowcharts

MedeA P3C: Polymer Property Prediction using Correlations:

  • Interactive property reporting, allowing rapid analysis of repeat unit properties
  • Enhanced Flowchart variable support for screening applications

MedeA PCFF+:

  • Enhanced CO2 parameters
  • Enhanced parameters for ethers and unsaturated hydrocarbons
  • Support for oxide parameters based on the published work of Sun and coworkers

MedeA-Infrastructure:

  • Secure JobServer communication using HyperText Transfer Protocol Secure (https)
  • Flowchart library supporting high throughput JobServer applications
  • Support for fixed atom groups in Clean, Simple Minimization, and Simple Dynamics
  • A broad range of installer updates and enhancements
  • Improved configuration of Windows files employed by the MedeA® interface
  • Enhanced layer building options
  • Enhanced picking for certain graphics chip sets
  • Enhanced SQS system building
  • Updates for MOPAC: support for 64 bit servers, enhanced flowchart stage reporting, and thermodynamic function reports
  • Performance enhancements for the Amorphous Materials builder

MedeA-InfoMaticA:

-Updated with the latest version of the ICSD database

MedeA-Gibbs:

  • Extensive updates to sorbate libraries
  • Extensive Anisotropic United Atom (AUA) forcefield updates
Publish while: 
2014 Jun 29 - 22 - 2014 Aug 25 - 14

News & Views

Did you miss the webinar? Watch the recording here.

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...

Click here to watch the recording!

Click here to see the new capabilities of 2.21