[gmx-users] bonded Buckingham interaction
frankie.montenegro at gmail.com
Fri Nov 9 09:30:31 CET 2007
I am trying to implement a force field for a metalorganic crystal. In this FF,
there is a Buckingham interaction between two neighboring atoms, O and Zn.
This interaction exists only for atoms on the same crystal site.
So, bonded Buckingham interaction added in [ pairs ] would be a
But reading through the manual, it doesn't appear that bonded
Buckingham is supported
If this is the case (I'd love to be wrong here), what parts of code
would I have to modify
to make this happen (I hope this doesn't involve any major hacking)?
Thanks for your help.
P.S. I should probably mention, I tried to use nonbonded Buckingham,
cutting it off beyond
a single crystal site, but this doesn't seem possible. My lattice
constant is about 12A,
Coulomb cuttof at 10A, and it seems like there is no suitable combination
of rcoulomb, rlist and rvdw that would cut off Buckingham short of
(while allowing Coulomb to reach that neighboring site).
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