[gmx-users] Re: Gromacs simulation of infinite systems

[Ester Chiessi]

> You have to set an environment variable
> setenv GMXFULLPBC 1
>

I always used it.

> It depends on your system, but you can always use shake for hydrogens I
> think and still use a timestep of 1 fs. (At least as long as the
> hydrogens and the heavy atom are in the same charge group).
>
> I can make it an mdp option.
>

Please, could you explain me what do you mean with your last sentence?

Thanks for your help.

Ester

--
Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462
       39*6*72594874
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