[gmx-users] bonded Buckingham interaction
David van der Spoel
spoel at xray.bmc.uu.se
Fri Nov 9 10:14:01 CET 2007
Frankie Montenegro wrote:
> Hi everyone,
> 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.
How about using a Morse potential? It is quite similar.
Alt. you can modify the Morse potential.
> So, bonded Buckingham interaction added in [ pairs ] would be a
> perfect solution.
> 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
> neighboring site
> (while allowing Coulomb to reach that neighboring site).
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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