New Features
Software Releases
Software Releases
GUI for Quantum ESPRESSO
Product: Quantum ESPRESSO (QE) Interface
- Quantum ESPRESSO: Upgrade to Quantum ESPRESSO 7.2 [2023-3]
- Quantum ESPRESSO: Support for Car-Parrinello MD (cp.x) (command line) [2023-3]
- Quantum ESPRESSO: Undo for atom reordering in NEB setup [2023-3]
- Quantum ESPRESSO: Support for data analysis for 3D-RISM (pprism.x) (command line) [2023-3]
- Quantum ESPRESSO: NEB Energy reported in Project Table [2023-3]
- Quantum ESPRESSO: Calculation and plot of Raman spectra [2023-3]
- Quantum ESPRESSO: Option to reduce scratch disk space requirement (command line) [2023-3]
- Quantum ESPRESSO: Faster job launch for large structures [2023-3]
- Surface Energy: Workflow module to compute surface energy [2023-3]
Product: Quantum ESPRESSO (QE) Interface
- Quantum ESPRESSO: Reduced disk usage with hybrid functionals [2023-2]
- Quantum ESPRESSO: Option to import only the final structure in QE import GUI [2023-2]
- Quantum ESPRESSO: Automatic q-point mesh setup with hybrid functional [2023-2]
Product: Quantum ESPRESSO (QE) Interface
- Quantum ESPRESSO: Improved scalability and versatility of NEB workflow [2023-1]
- Quantum ESPRESSO: Support for RISM-3D (command line) [2023-1]
- Quantum ESPRESSO: Dimer method for finding transition states (command line) [2023-1]
- Quantum ESPRESSO: Option to apply Niggli reduction (command line) [2023-1]
- Quantum ESPRESSO GUI: Option to hide selected atoms [2022-4]
- Quantum ESPRESSO GUI: Upgraded NEB UI for improved UX [2022-4]
- Quantum ESPRESSO: Endpoints saved for NEB mae files at each iteration [2022-4]
- Quantum ESPRESSO: Reduced file size for custom saved NEB setups [2022-4]
- Quantum ESPRESSO: Use of automatic parallelization with GUI support [2022-4]
- Quantum ESPRESSO: -save_failures option for driver (command line) [2022-4]
- Quantum ESPRESSO: -last_only option for qe2mae tool to save the final structure only (command line) [2022-4]
- Quantum ESPRESSO: HUBBARD options enabled in input *.cfg (command line) [2022-4]
- Quantum ESPRESSO: Automatic restart for long AIMD simulations [2022-4]
- Quantum ESPRESSO: Support for cell volume relaxation [2022-4]
Classical Mechanics
- Barrier Potential for MD: Tool to set up repulsive barriers for MD simulations [2023-3]
- Electrolyte Analysis: Support for polyatomic ions [2023-3]
- Evaporation: Default length for each MD stage set as 20 ps [2023-3]
- Molecular Deposition: Improved simulation speed [2023-3]
- Molecular Deposition: Support for repulsive potential barrier [2023-3]
- Polymer Crosslink: Image export from the viewer with 300 dpi [2023-3]
- Crystal Morphology: Improved pop-up guideline for setting a proper input cell size [2023-2]
- Improved UI to select atoms for substrate restraints in MD-based workflow panels [2023-2]
- Droplet: Option to take existing MD simulation trajectory as input [2023-2]
- Droplet: Support for built-in and custom solvents for contact angle prediction [2023-2]
- Electroporation: Workflow module to simulate and assess membrane electroporation [2023-2]
- Evaporation: Redesigned UI for the workflow setup panel [2023-2]
- Evaporation: Support for evaporating multiple solvents [2023-2]
- Evaporation: Added flexibility to evaporation zone definition [2023-2]
- Evaporation Results: Load structures from one or more iterations into the Project Table [2023-2]
- MD Multistage: Support for negative external electric field [2023-2]
- MD Multistage: Option to remove center of mass velocity [2023-2]
- Stress Strain: Support for sinusoidal loading (command line) [2023-2]
- Droplet: Module to predict contact angle of water droplet on a given substrate [2023-1]
- Evaporation: Workflow module to simulate evaporation with molecular dynamics [2023-1]
- Molecular Deposition: Allow to request only one MD per iteration [2023-1]
- Prepare for MD: Option to scale DPD systems based upon the force field [2023-1]
- Prepare for MD: Additional post-processing for Martini 2.x (command line) [2023-1]
- MD Multistage: Improved estimation of timestep for Martini systems [2022-4]
- MD Multistage: Option to concatenate stages together for speed-up [2022-4]
- MD Multistage: Built-in Martini relaxation protocol suitable for NVT ensemble [2022-4]
- MD Multistage: Option to only write out selected molecules to trajectories (command line) [2022-4]
- Stress Strain: Output CSV updated at each new data point [2022-4]
- Thermophysical Properties: Support for Parrinello-Rahman barostat (command line) [2022-4]
MS Maestro Builders and Tools
- Square pyramidal geometry option from complex builders [2023-3]
- Extract Clusters: Jobs launched to queue [2023-3]
- Extract Clusters: Option to extract single molecules [2023-3]
- Meta Workflows: Option to set up implicit solvent in the QM stages [2023-3]
- Meta Workflows: Support for a workflow-splitter stage [2023-3]
- Meta Workflows: Support for workflow-split by polymer builder stage [2023-3]
- Meta Workflows: Support for workflow-split by disordered system builder stage [2023-3]
- Meta Workflows: Support for workflow-combine stage following a workflow-split [2023-3]
- Meta Workflows: Incorporation of all structures from each stage [2023-3]
- Meta Workflows: Built-in stage for Extract Clusters [2023-3]
- Meta Workflows: Built-in stage for Conformational Search [2023-3]
- Meta Workflows: Built-in stage for Evaporation [2023-3]
- Meta Workflows: MD trajectories saved by default for single stage workflows [2023-3]
- Meta Workflows: Preceding stage set as parent by default for a new stage [2023-3]
- Query Bonds: Options to selectively show bonds through periodic boundaries [2023-3]
- Solvate System: Advanced builder for a solvated systems with 100K+ atoms [2023-3]
- Crystal: Edit option for lattice parameters when importing PDB without them [2023-2]
- Manipulate Cell: Option to take multiple entries as input for selected operations [2023-2]
- Meta Workflows: Support for molecular QM simulation stages [2023-2]
- Meta Workflows: Option to compute ESP charges for subsequent stages [2023-2]
- Semicrystalline Polymer: Improved robustness and speed for building semicrystal interface [2023-2]
- Manipulate Cell: Option to shift origin [2023-1]
- Meta Workflows: Module for building and running multiple connected workflows [2023-1]
- Polymer: Support for monomers marked by Mark Head and Tail (command line) [2023-1]
- Query Bonds: Zoom to a bond selected in a row from the panel [2023-1]
- Structured Liquid: Expanded list of built-in lipids [2023-1]
- Complex Builder: Expansion of ligand library [2022-4]
- Disordered System: Option to generate cells with different numbers of molecules [2022-4]
- Elemental Enumeration: Jobs launched to queue instead of running interactively [2022-4]
- Manipulate Cell: Option to translate within -0.5 and 0.5 of the fractional coordinate [2022-4]
- Manipulate Cell: Support for change of lattice dimensions without FF retyping [2022-4]
- Query Bonds: Option to export output to CSV [2022-4]
- Semicrystalline Polymer: Option to use existing crystal (command line) [2022-4]
- Semicrystalline Polymer: Reporting percentage of crystallinity [2022-4]
- Semicrystalline Polymer: Speed-up for building with polymer models [2022-4]
Dielectric Properties
Product: MS Dielectric
- Complex Permittivity: Improved assignment algorithm for CPU and GPU subjobs [2023-3]
Product: MS Dielectric
- Complex Permittivity: Option to adjust the length of dipole moment sample extracted from the source trajectory (command line) [2023-2]
Education Content
- New Tutorial: Applying Barrier Potentials for Molecular Dynamics Simulations [2023-3]
- New Tutorial: Building Solvated Systems [2023-3]
- New Tutorial: Dynamic Relaxed Coordinate Scans [2023-3]
- New Tutorial: Calculating Transition Dipole Moments (TDM), TDM Distributions, and Order Parameter [2023-3]
- Update: Molecular Deposition [2023-3]
- Update: Modeling Surfaces [2023-3]
- Update: Polymer Electrolyte Analysis [2023-3]
Transport Calculations via MD simulations
Product: MS Transport
- Diffusion Coefficient Viewer: Visualization of atoms selected for diffusion tracing [2023-2]
- Viscosity: Expanded range of shear stress available for analysis [2023-2]
Education Content
- New Tutorial: Calculating Voltage Curves on Spinel Intercalation Compounds [2023-2]
- New Tutorial: Machine Learning for Ionic Conductivity [2023-2]
- New Tutorial: Electroporation [2023-2]
- Update: Evaporation [2023-2]
- Update: Droplet Contact Analysis [2023-2]
- Update: Viscosity [2023-2]
- Update: Machine Learning Property Prediction [2023-2]
Education Content
- New Tutorial: Meta Workflow [2023-1]
- New Tutorial: Water Droplet Contact Analysis [2023-1]
- New Tutorial: Liquid Electrolyte Properties: Part 1 [2023-1]
- New Tutorial: Liquid Electrolyte Properties: Part 2 [2023-1]
Education Content
- Get Going with Materials Science Maestro Video Series added to Documentation [2022-4]
- Quick Reference Sheets available from both Documentation and Training webpages [2022-4]
- New Tutorial: Evaporation [2022-4]
- New Tutorial: Machine Learning Property Prediction [2022-4]
- Updated Tutorial: Polymer Electrolyte Analysis [2022-4]
- Updated Tutorial: Computing Atomic Charges [2022-4]
- Updated Tutorial: Activation Energies for Reactivity in Solids and on Surfaces [2022-4]
- Updated Tutorial: Organometallic Complexes [2022-4]
Materials Informatics
Product: MS Informatics
- Machine Learning Property: Warning for molecular weight outside the model’s range [2023-3]
- Machine Learning Property: Viscosity prediction for molecular liquids [2023-3]
Product: MS Informatics
- Machine Learning Property: Report of entries with failed predictions if any [2023-2]
- Machine Learning Property: Density prediction for molecular liquids [2023-2]
- Machine Learning Property: Models to measure uncertainties from the predicted properties [2023-2]
Product: MS Informatics
- Machine Learning Property: Boiling point prediction over a range of pressure [2023-1]
- Machine Learning Property: Interactive prediction for up to 10 selected entries [2023-1]
- Machine Learning Property: Pre-built, validated machine learning models for a selective list of materials properties [2022-4]
- Molecular Descriptors: Report of semiempirical HOMO-LUMO gap [2022-4]
- Molecular Descriptors: Support for plotting molecular orbitals [2022-4]
Quantum Mechanics
- Reaction Workflow: Support for post-MacroModel XTB optimization [2023-3]
- Reaction Workflow: Check to avoid non-minimum stationary states [2023-3]
- Transition Moment Order Parameter: Workflow module to compute order parameter based on transition dipole moment [2023-3]
- Adsorption Enumeration: Option to set bridging and hollow sites for adsorption [2023-2]
- Complex Enumeration: Report of the ligand exchange stability in Project Table [2023-2]
- Prediction of singlet excitation energy transfer rates (SEET) (command line) [2023-2]
- Complex Enumeration: Support for non-metal center in complex stability analysis [2023-1]
- Macro pKa: Option to assign active atoms in the course of generating tautomers [2023-1]
- Band Shape: Option to add/select implicit solvent [2022-4]
- Organometallic Conformational Search: Option to select conformers after QM calculations (command line) [2022-4]
- Organometallic Conformational Search: Support for custom MacroModel COM files (command line) [2022-4]
- Organometallic Conformational Search: Support for MOPAC (command line) [2022-4]
Coarse-Grained (CG) Molecular Dynamics
Product: MS CG
- CG FF Builder: Better defaults for convergence [2023-2]
- CG FF Builder: Option to set initial values [2023-2]
- CG FF Builder: Option to save the force field file in viewer [2023-2]
Product: MS CG
- Improved loading speed for a CG system in trajectory viewer [2023-1]
- CG FF Builder: Warning from *.log for discrepancy in reduced density [2023-1]
- CG FF Builder: Support for force constants with zero angles [2023-1]
- CG FF Assignment: Improved UI for setting reduced density and cutoff distance [2023-1]
- CG FF Assignment: Support for populating reduced density from the FF file [2023-1]
- CG FF Assignment: Warning for CG particles with large differences in radii [2023-1]
- Support for Ewald sums with Martini force field [2022-4]
- CG FF Builder: Option to export the viewer data to CSV [2022-4]
- CG FF Builder: Support for the use of existing trajectory [2022-4]
- Map Atoms to Particles: Option to map selected atoms from the input structure [2022-4]
MS Maestro User Interface
- Periodic boundary condition accounted for evaluating “within/beyond” ASL [2023-1]
- Resized Trajectory Analysis task frame in Maestro for better user experience [2022-4]
Molecular Dynamics
Product: Desmond
- Improvement in performance up to 1.17X (17%) in ns/day throughput realized from collaboration with NVIDIA. The largest speed improvements from running on modern GPUs with small to moderate sized systems [2023-1]
- Viscosity: ”,” used as the delimiter in CSV output for Einstein-Helfand analysis [2022-4]
Penetrant Loading Simulations
- Penetrant Loading: Robust handling of GCMC water models [2022-4]
- Penetrant Loading: Visualization of periodic unit cell for the output structures [2022-4]