[gmx-users] shell MD

Marcin Wojdyr wojdyr at unipress.waw.pl
Wed Dec 8 22:02:33 CET 2004

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

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