[gmx-users] nanoparticles (was: no subject)
wojdyr at unipress.waw.pl
Wed Dec 1 20:18:49 CET 2004
On Wed, 1 Dec 2004, David wrote:
> > When I run x2top I get [bonds], [angles] and [dihedrals].
> > What can I do if the only bonded interactions I'd like to use is harmonic
> > angle potential? (I mean is there a more elegant solution than
> > just removing [bonds] and [dihedrals] from topology file?)
> Not implemented. How do you treat Zn-S interactions then?
Coulomb + Buckingham potentials.
I'm trying to use potentials from literature
(J. Mater. Chem. 1995, 5(11), 2037) to reproduce with Gromacs
results published in Nature 424, 1025-1029 (authors of this paper
have used DL_POLY).
If I start to use x2top more frequently, I'll try to add -[no]bonds,
-[no]angles and -no[dihedrals] to x2top.
Marcin Wojdyr http://www.unipress.waw.pl/~wojdyr/
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