[gmx-users] shell MD

Marcin Wojdyr wojdyr at unipress.waw.pl
Thu Dec 9 21:58:29 CET 2004

I'd like to ask again about shell model. Do anyone has a topology 
with shell, other than sw.itp?

On Wed, 8 Dec 2004, Marcin Wojdyr wrote:

> I was trying to find in manual how to use shell model, but there is
> only section about algorithm (3.5) and about mtol and niter parameters 
> (7.3.6).
> The algorithms requires value of k_b, where should I put it?
> In sw.itp I see sections [ polarization ] and [ water_polarization ],
> but I can't guess, what is the meaning of all parameters.
> And another question: what means pbc=full? (in manual sec. 7.3.8
> only "xyz" and "no" options are listed).
> Thanks in advance,
> Marcin

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

More information about the gromacs.org_gmx-users mailing list