I am happy to be posting my first Pipeline Pilot protocol into the Community. With the release of Materials Studio 6.1, we can now launch Pipeline Pilot protocols from within Materials Studio. This opens up a whole new range of potential applications for Materials Studio and offers the capability to harness the power of your cluster with coarse-grained simulations and integration of third party tools.

This first protocol is an extension of the example protocol provided with the Materials Studio Collection  andechoes the first script I wrote in that it enables the user to calculate the interaction energy between two surfaces. This is more advanced than my original script and includes:

• Automatic enumeration of different combinations of surfaces/adsorbates
• Averaging of calculation of interaction/binding energy
• Creation of PDF and HTML report of the calculation results for sharing

This protocol consumes a single crystal structure and adsorbs multiple solvents in a study table. All steps, including building of the Amorphous Cell, equilibration and production molecular dynamics, and calculation of the interaction energy, are automated.

Note that the number of steps is configured for demoing at the moment and should be increased for production runs.

Cheers

Stephen