What’s New in MedeA Version 2.18?

MedeA 2.18 provides a range of enhancements and new capabilities in MedeA® environment.

MedeA® now interfaces with the Gaussian code from Gaussian, Inc. You can set up and run Gaussian calculations using the MedeA® environment JobServer efficiently using your compute resources. Gaussian is fully integrated with the MedeA-Flowchart interface, so you can combine Gaussian calculations with any of the other server methods supported by MedeA®, you can carry out calculations for sets of structures, and you can manage results and systems using the MedeA JobServer infrastructure. Basis set selection and calculation details can be configured using an intelligent user interface so that a wide range of calculation styles are supported, and Gaussian keywords can be added as needed for expert use.

Extensive enhancements to the MedeA® environment have been undertaken including significant enhancements to graphical performance for large structures.

MedeA 2.18 New Capabilities

MedeA-Gaussian:

• Fully integrated with MedeA JobServer functionality for automation, compute resource management, and results storage
• Full control of calculation details including compute resource selection and management
• Flexible integrated basis set choice based on target systems
• Integrated support for HF, DFT, MP, and CC levels of theory
• Computed properties include: energies, structures, vibrational properties, and polarizabilities for molecular and periodic systems
• Flowchart support allows efficient computation of properties for structure lists and integration of Gaussian with additional servers and modification tools

MedeA-Forcefield Optimizer:

• Support for EAM, Buckingham, and Class II forcefield types
• Interactive selection of parameters for refinement
• Evolutionary algorithm and least-squares optimization methods
• Detailed reporting of fitting results and statistics

MedeA-UNCLE:

• Acceleration and enhanced robustness of automatic cluster expansion optimization
• Parallel performance of Monte Carlo simulations
• Enhanced visualization of ground state diagrams
• Display of structure frames from Monte Carlo temperature profiles

MedeA-Transition State Search:

• Transition state search in a user-defined direction using the dimer method
• Transition state search in randomly chosen directions using the dimer method
• The dimer method is able to refine transition states in reaction path positions previously identified by elastic band methods
• Improved image initialization
• Visualization enhancements

MedeA-VASP:

• VASP version 5.3.5 support
• Grimme-D3 approach to Van der Waals interactions
• Improved performance for NMR chemical shift calculations

MedeA-PCFF+:

• Extensions for phosphine and perfluorinated aromatics

MedeA-GIBBS:

• GIBBS 9.5 release supported
• Acceleration of the code
• Enhancements in the use of all atom Forcefields; PCFF+ can now be used in GIBBS.
• General enhancements in the interface with extended automatic assignment of parameters depending on the system and the forcefield.
• Extension of AUA forcefield for linear and branched olefins and alkanolamines.

MedeA-Infrastructure:

• Updated hydrogen bond capabilities
• Updated geometric distribution analysis capabilities
• Extensive user interface and infrastructural enhancements including graphics performance enhancements for large systems
• OpenMP support for shared memory calculations when possible
• IntelMPI5 for improved performance on large clusters with high-performance interconnects
• Enhanced queuing systems integration including password-less ssh and scp based job submission for supercomputers

How Do I Update to MedeA 2.18?

Simply use the Materials Design® Maintenance program to perform an update from a DVD or from the Web. The integration with external queuing systems is preserved and works seamlessly with the new versions of GIBBS and VASP. We recommend that you start the update process with the JobServer and then continue with machines running the MedeA® graphical user interface.

If you have questions and want to discuss details before updating, please do not hesitate to schedule an on-line session with the Materials Design® support team.