Materials Design, Inc. Announces the Release of MedeA 3.1
The MedeA 3.1 release provides cutting edge functionality including VASP 6 support and mesoscale simulation tools. A wide range of new capabilities have been added to MedeA, including:
VASP 6 with a dedicated GUI
A mesoscale builder for creation of coarse-grained molecules
Extensions to builders for handling coarse-grained systems (polymer builder, amorphous materials builder and thermoset builder)
Flowchart support for mechanical modification of arbitrary systems through the Deformation module
The direct simulation of emissivity
The ability to start GIBBS Monte Carlo simulations from existing configurations
Numerous PCFF+ forcefield enhancements
Support for the latest version of LAMMPS
A streamlined installation and administration interface
The UNIFAC correlative simulation method
A diverse array of high throughput simulation environment updates
Numerous enhancements throughout MedeA's infrastructure support the key themes of this release: accuracy and realism
MedeA is the leading environment for materials design, modeling, and simulation for the Windows and Linux software platforms, designed and engineered to provide access to high quality simulation methods.
"MedeA 3.1 is a substantial new release of the MedeA Environment," said Dr. Marianna Yiannourakou of Materials Design. "Our development, support, and contract research teams worked closely with customers to select the features and enhancements that comprise this release and on testing and validation. VASP 6 provides efficient access to the state-of-the-art accuracy for first-principles methods and with building, simulation, and analysis capabilities for mesoscale systems, MedeA facilitates simulations from the electronic to the mesoscopic. With a wide range of infrastructural enhancements, this release has been a true delight for us to assemble as a team and we already see that it provides substantial value for users."
Description of MedeA 3.1 new features and enhancements
Builders and Editors
Mesoscale Builder: NEW builder for building coarse-grained molecules, using pre-defined beads or introducing new types of beads
Polymer Builder: ability to build coarse-grained polymers
Amorphous Builder: ability to build coarse-grained systems
Thermoset Builder: ability to build coarse-grained thermosets
Engines
MedeA VASP
VASP 5.4.4 and VASP 6.1.1 executables
Dedicated VASP 6 GUI enabling easy access to newly implemented functionality of VASP 6.1.1 as listed below
Space-time based approach for the calculation of polarizibility, providing essentially cubic rather than quartic scaling with system size, facilitating the study of larger systems
Accurate energy, forces and phonon modes from adiabatic connection applying the space-time algorithm (Low Scaling ACFDT/RPA)
Automatic optimization of atom position on the ACFDT/RPA level of theory applying the space-time algorithm
Accurate energy from Moeller-Plesset perturbation theory (MP2)
Dielectric-dependent hybrid functionals (DDH/DSH)
Electron-phonon interaction from full Monte-Carlo sampling of displacements or a single-configuration (Zacharias-Giustino approach)
X-ray absorption spectroscopy (XAS)
GUI access for applying electric fields
Enhancements for NMR calculations
MedeA LAMMPS
LAMMPS 3-March 2020
Several enhancements on existing functionality
Additional LAMMPS packages included in the build (LATTE, USER-COLVARS)
Support for NVIDIA GPUs up to compute capabilities of 7.0
MedeA GIBBS
GIBBS 9.7.3
Ability to start a single-phase simulation from a pre-built initial configuration
Extended, and fully automated, Pivot move control
Property Modules
Brand new Deformation Module to apply systematic stresses and strains to atomic models in a defined manner
Molecular Descriptors: addition of new molecular descriptors facilitating correlative model creation
Brand new UNIFAC capability for vapor−liquid equilibria simulation based on correlations
Forcefields
Extension of nonbond interactions in frc files to handle defined pair-interactions instead of using mixing rule (LAMMPS)
New Mesoscale Forcefields:
MARTINI
SPICA
pcff+ : Forcefield extensions for:
Optimized parameters for Ba (based on BaCO3)
New parameters for divalent Mg and Sr cations
Improved parameterization of urea
Extensions for -OCH3 terminated oligo-ethyleneglycols
EAM:
Combination of Morse Forcefield with Streitz-Mintmire charge equilibration
TraPPE-UA+
Flowcharts:
Subset Manager stage: providing the ability to create a subset in a flowchart
Flowchart Library: several updates to existing flowcharts and addition of new flowcharts
Analysis Tools:
Optical Spectra:
Display of blackbody radiation as a function of frequency
Spectral emissivity
Total emissivity as a function of temperature
CIE 1931 and 1964 color spaces upon reflection and transmission, now both for spectral power distribution of Standard Illuminant D65 and of fluorescent lamp FL2
MedeA's JobServer & TaskServer & Maintenance:
Update of maintenance program (efficiency and robustness improvements)
Ability to install fully from command line