Re: periodic boxes

From: Jim Phillips (
Date: Fri Nov 07 2003 - 10:47:13 CST


Cell information is only added to the DCD file if you're using 2.5 and
specify "DCDUnitCell yes". This option currently defaults to "no", but
will probably become the default in the future to avoid your situation.


On Mon, 3 Nov 2003, Michael Grabe wrote:

> 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
> the
> 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?
> Thanks!
> Michael Grabe

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