Volume of a group + Distance between atoms

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1

Thank you Steve

I could find their IDs by dump command.
I read the variable command deeper, I found
the variable formula (equal-style) x[atom ID] y[atom ID] z[atom ID],
so having the coordinates of atoms we can calculate their distance.
But newer problem is that my program will run in a loop.
So the corners atoms situation and IDs are changing in each loop.
I can define two groups containing only the two atoms I want their distance.
Is there any way to extract the IDs of the corner atoms which are the only
members of the defined group systematically?

Reza

2

You can try to use something like (in the z direction for instance):

variable zlength equal bound(group_ID,zmax)-bound(group_ID,zmin)

I've never done that myself, but from the documentation it should work.

Best,
Laurent

2011/5/11 Reza <[email protected]...>: