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