Hi there,

I have attached two new scripts for calculating cohesive energy density and solubility parameter for amorphous structures. These scripts both use the same basic structure - read in a trajectory from Amorphous Cell, split out the frames, equilibrate them with a temperature cycle, then perform a production NVT calculation and calculate the CED and solubility parameter.

The difference is that one script (calculateCED_currentDensity) only uses constant volume dynamics and hence the amorphous cell must be built at the correct density. The second script (calculateCED_equilibrateDensity), uses constant pressure dynamics before the production calculation to equilibrate the density of the system and can be used when you don't know the density of the system.

I have posted a script previously to equilibrate the density of a cell but the new version has several changes:

• The density difference for convergence now uses a block difference approach to smooth out peaks or troughs in the density. This should give faster convergence.
• The frame chosen as the starting structure for the production dynamics phase is not the last frame, but the one with density closest to the average density over the last part of the density equilibration. The lattice parameters are not scaled like they were in the previous script. This should give a better starting structure for the production run.

Other changes:

• Both scripts now write out the print statement to "progress.txt". This is updated regularly and can be viewed on the server. Previously, I have used printing to standard .pl.out for information but the updates on this are at the mercy of Perl.
• Use \$doc->Name to rename the file - this is Materials Studio 5.0 syntax and cleaner than the previous approach.

These scripts require Materials Studio 5.0 or later.

As usual, I hope you enjoy these scripts.

Cheers

Stephen