periodic boxes

From: Michael Grabe (
Date: Mon Nov 03 2003 - 23:13:50 CST

I did some periodic simulations at constant pressure. The periodic box
is therefore changing from step to step, and I don't know what these
values are. I didn't export the xst file. Is this information hidden in
DCD file, or is it lost?

I would like to go back and compute correlation functions for certain
elements in my system, but I keep getting the cell wrapping wrong
when I re-center the entire box on my atoms of choice.

Can I do anything or must I rerun my simulation spitting out an XST file
for the time steps that I want to do my analysis?

Michael Grabe

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