When we released Materials Studio 5.0, some of the feedback was about the workflow for building mesostructures. Based on the feedback, we re-visited this workflow in Materials Studio 5.5 and removed the need to export and re-import the structure as a bead document by using physical units throughout the building process. This also had some other positive impacts such as preservation of bead properties such as forcefield type.

I have posted a blog on some work I did where I used the mesostructure templates to create patterned surfaces and ran DPD calculations with Mesocite. The blog contains information on some of the results of this work but I have attached the templates, forcefields, and structures to this post.

If you want to use these templates, you need to define several beads in your project and build the molecules of interest or open the structures in the zip file. In this case, I built a single diblock molecule containing two bead types dibA and dibB. I also created two bead types to represent the interaction part of the surface, surfA and surfB. Finally, I created a third surface bead which had no interaction with the diblock, surfC. I have included the bead structures and forcefield which encapsulates the interactions (allInteractions.off).

If you want to re-use these templates, you need to have the bead structures in the Materials Studio project. Then, with a template in focus, you need to open the Mesostructure Builder ( Build | Build Mesostructure | Mesostructure). On the Mesostructure dialog, you simply need to map the Mesoscale Molecules to the Fillers. The All filler should be filled with the diblock Mesoscale Molecule and you should set the surfaces according to the calculation you want to run. Once you have set these up, you need to simply click Build.

To run the calculations, you should set the allInteractions.off forcefield as the Mesocite forcefield. If you have any questions on the mesostructure builders or running Mesocite, please check out the tutorial “Effects of surfactant on a lipid bilayer using DPD” and it’s prerequisites before posting questions here.

Have fun with these!

Cheers

Stephen