I’d like to know whether bonds infomation should not be included (that is, bonds number is not zero and connectivity infromation) in data file for Tersoff potenial.
AIREBO doesn’t need it and if it is included in data file it showed a strange result.
I think Tersoff also doesn’t need bonds information but it seems that it completes giving normal result even if it is included.
Is it right that bonds number should be zero and data file should not include connectivity infromation in data file as such for AIREBO?
Thanks for your help in advance.
Luke
2011/10/26 JhonY. I. <[email protected]...>:
I'd like to know whether bonds infomation should not be included (that is,
bonds number is not zero and connectivity infromation) in data file for
Tersoff potenial.
AIREBO doesn't need it and if it is included in data file it showed a
strange result.
I think Tersoff also doesn't need bonds information but it seems that it
completes giving normal result even if it is included.
Is it right that bonds number should be zero and data file should not
include connectivity infromation in data file as such for AIREBO?
you can include bond definitions in your data file for any of those,
but unless you define a bond style other than "none", it will be
ignored as it should be. in the many-body potentials the bond-like
interaction terms are computed on the fly, so adding explicit bond
forces would be an incorrect model.
cheers,
axel.
Thanks a lot for your answer, axel.
Inclusion and exclusion of connectiviy information with notation of non-zero number of bonds gave different results with enormous enegy difference for AIREBO pontential and Tersoff potential.
Some one said that connectivity information should be deleted in data file for AIREBO potential previously.
I didn’t give additional bond style definition and it may be treated as none.
I’d like to know that which is correct for AIREBO and Tersoff potential.
Best regards,
Young