|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Fri, 1 Sep 2017 19:36:36 -0400|
thanks for your excellent help!
I used gatoms in the for loop, not natoms.
Now the question is, how could I get only
the x coord of the three atoms in the group
without checking for inequality with 0.0?