Storing upwrapped coordinates in a variable

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1

Dear Steve, Users

Is there a way to store the upwrapped coordinate of a atom in a variable in the input script?

Basically,

I want to modify the coordinate of certain atoms within the script before I run the simulation. However, before I modify, I need to check either its upwrapped coordinate or its image flag (so that I can get the upwrapped coordinate). On variable page, I did not see any information on if we can retrieve the image flag. Only retrieval of x[i] is listed.

Please guide, how this can be achieved.

Best Regards,
Vikas

2

You can use any atom property in a variable, including
image flags, by referencing compute property/local.

Steve

3

Dear Steve,
Did you mean compute property/atom? not property/local. I just want to make sure.

Best Regards,
Vikas

4

Dear Steve,

This is the snippet from the input file that I came up with, but I am getting an computer related error (see below)

5

yes, compute property/atom

Computes are not invoked during thermo (or any other time)
unless they need to be invoked. If you want them invoked
when thermo output is done, you need to include some
thermo output that requires the compute.

Steve