[gmx-users] nanoparticles (was: no subject)

[Marcin Wojdyr]

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.

MW

-- 
Marcin Wojdyr                       http://www.unipress.waw.pl/~wojdyr/