Hi dear friends
I have a simple qustion.
I used discontinuous atom ID in data file,
for example:
data file (full style):
9 atoms
.
.
.
atomes
1 1 1 0.9 1 0 0
2 1 1 0.9 0 1 0
3 1 1 0.9 0 0 1
7 1 2 -09 1 1 0
8 1 2 -09 1 0 1
9 1 2 -09 0 1 1
12 1 3 -09 1 1 1
13 1 3 -09 2 0 0
14 1 3 -09 0 2 0
bonds
…
Is it possible to make false calculations?
thanks for your attention
best regards H.J