Hi there,

As you are hopefully aware, Materials Studio 4.2 has just been released with lots of new scripting functionality. Below is a list of some of the new enhancements I wanted to highlight!

General:

• Performance improvements on memory usage - some repetitive operations were using large amounts of memory
  
• Script viewer - highlights matching and mismatching braces, automatically inserts closing braces
  
• Return values for many objects and modules (allows you to easily get the text or trajectory document associated with a calculation)
  
• WriteLevel - allows you some control over what documents are written out during a calculation(eg chart and text documents).
  

New API for the Materials Visualizer:

• Polymer and dendrimer builders
  
• Layer builder
  
• Crystal builder
  
• Surface builder and cleave surface
  
• Calculate conolloy and solvent surfaces
  
• Create fields, slices, isosurfaces, and field probes
  
• Hydrogen Bond calculations - control over donor and acceptor definitions.
  

Modules:

• DMol3 - All tasks available from the UI are available from script
  
• Polymorph - All tasks available from the UI are available from script
  
• Reflex - Reflex QPA, Powder Refinement, and Powder QPA are available from script
  
• Forcite - a new Forcite API has been introduced, making a consistent task based API for all modules. The 4.1 API should still be supported but there is a known issue with CalculationQuality command - this should be changed to Quality for compatibility with 4.2. Velocities can be written and read from the datamodel.
  

Happy scripting!

Best regards,

Stephen