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Hi there,

Attached is a script to calculate the Cohesive Energy Density from a trajectory outputted from an Amorphous Cell construct calculation. The calculation has several steps:

1. Read in the trajectory and split out the frames

2. Read in a frame and run some NPT equilibration dynamics at a specific pressure

3. Repeat step 2 using a restart until the density of the system has equilibrated. The density check uses a simple difference from the average approach for each restarted cycle.

If the density does not equilibrate, go back to step 2 on the next frame.

4. Rescale lattice parameters for the final equilibrated structure to the average density of the last equilibration cycle.

5. Run an NVT equilibration cycle followed by an NVT production cycle

6. Calculate the CED and Solubility Parameter and store them in summary study tables.

So at the end of the calculation, you should have two study tables, each containing the CED and solubility parameter data. You can then use the Analysis tools to perform univariate analysis to look at the errors.

Warning! This script can take a long time to run. The example files took about 12 hours on an Opteron machine.

As usual, any feedback is appreciated.

Cheers,

Stephen