periodic change in cell dimensions


In order to estimate the surface tension of a solid, I need to calculate the difference in potential energy when a small perturbation is applied to the surface dimensions, both positive and negative. To do so, I’m using the restart files generated in equilibration runs of the original cell (for example 200 NVT snapshots which were preceded by an NPT run) and by means of the “change_box” command, cell size is either increased or decreased, and the potential energy is calculated for each corresponding configuration with a perturbed surface area. This process is very time-consuming, and also the number of used frames would be limited. I was wondering if there is another way to apply a systematic and periodic change in the cell dimensions for each snapshot, and then have a measure of changes in the potential energy.Many thanks in advance for your responses.

Best Regards,

Hi Monir,

Have you considered using rerun command instead of restart files


Thanks for your suggestion, it would definitely help.
So if an .xyz (or a similar) dump file, in which merely the coordinations of the atoms are stored, how is the velocity data retrieved?