[gmx-users] Re: Gromacs simulation of infinite systems
ester.chiessi at uniroma2.it
Wed Dec 4 10:53:07 CET 2002
> 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.
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
e-mail: ester.chiessi at uniroma2.it
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