MedeA 2.20 provides a wide range of enhancements and new capabilities in the MedeA environment.
MedeA-HT-Launchpad accelerates high throughput calculations. MedeA-HT-Launchpad provides tools to create compendiums of systems and configurations (structure lists) from InfoMaticA databases and VASP trajectories, tools to build combinatorial libraries, tools to store structures and results of high throughput calculations, and utilites for sorting and duplicate removal.
MedeA-UNCLE has been updated to the latest release from the groups of Gus Hart at Brigham Young University and Stefan Müller at Hamburg University of Technology, enabling robust and automatic optimization of cluster expansions by means of state-of-the-art algorithms.
The Amorphous Materials Builder has been extensively enhanced to support the addition of amorphous phases to existing structures, additional options for rigid and semi-rigid systems, and the construction of layered models; the layer builder can be used to build bi-layer systems.
Extensive enhancements to the MedeA environment have been undertaken including updates to symmetry related functionality, improved reporting in MedeA-Flowchart output for structure list based calculations, improved windows handling on Windows and Linux, extensions to interactive help and documentation, enhanced docking capabilities, and improved property handling for MedeA-Flowcharts. Calculations applying an implicit solvation model (VASPsol) are supported in all VASP-based modules.
Forcefields within the MedeA environment are actively maintained, developed, and validated; parameters for several chemical groups have been refined in this release as summarized below.
MedeA 2.20 New Capabilities
New options for extending existing models - e.g. for stepwise assembly of solvated systems
Simplified construction of systems such as partially ordered surfactant monolayers and lipid bilayers
Improved handling of fused ring structures in cage structures and extended polycyclic materials such as kerogens and asphaltenes
Added control of flexibility of individual component molecules during building
Substantial performance enhancements
Provides support for high throughput calculations with foreach structure, structure list, and subsitutional building tools
Enhanced structure list creation and management
Flexible substitutional structure building capabilities
Phonon calculations are now accessible in MedeA-Flowcharts permitting their use
in high throughput investigations
Phonon can now employ VASP, MOPAC, and LAMMPS to perform vibrational calculations
Isothermal-isobaric ensembles (nPT) enabled for ab-initio molecular dynamics simulations
Support for molecular dynamics calculations in MedeA-VASP Flowcharts
The implicit solvation model (VASPsol) is now supported for all VASP-based simulations (including Transition State Search and Phonon)
The latest VASPsol release has been incorporated, allowing non-collinear calculations, for example
Enhanced potential reports in VASP calculations
The system charge state can now be set in MedeA-VASP Flowcharts
The number of bands can be easily controlled in MedeA-VASP Flowcharts
Refined parameters for cyclopropane, cyclopentane, and related compounds
Refined bond, nonbond, and torsional parameters, and bond increments for silanols
Templates for fused ring aromatic systems have been enhanced
Enhanced template rules for aromatic nitrogens
Refined parameters for sulfone groups
Improved charges and nonbond parameters for thiols and sulfides
AUA and AUA+:
Additional library entries for hydrocarbons (AUA description)
Extension of the use of swap and exchange moves to molecules
Enhanced molecule placement for branched molecules
Extension of the use of variables for handling initialization of single phase simulations in MedeA-GIBBS Flowcharts
MedeA-Infrastructure and Builders:
Enhanced temporary directory handling for Windows
A flexible query based dialog is now employed for previous structure, analysis, and flowchart retrieval from the JobServer
Improved handling of accelerator keys for mouse actions
MedeA now includes functionality to upload local directories and calculation results to the NoMaD repository.
MedeA-JobServer and MedeA-TaskServer:
MedeA 2.20 is supported on 64 bit Windows and 64 bit Linux operating systems.