[gmx-users] problem regarding "mdrun" and "g_hbond"

Mark Abraham mark.abraham at anu.edu.au
Thu Mar 15 14:54:18 CET 2007

> I think a warning is a good idea, but maybe 10 is even on the low side
> for that. Since temperature is macroscopic, you'll need enough atoms
> not to deviate too much from the target temperature. I have no
> evidence on which I can make a proper suggestion... My bidding will be
> 50! Going once, going twice... (maybe someone has looked more into
> this matter. David, Berk?).

... and I reckon 50 might be an underbid if the atoms are not all in
(effective) thermal contact, as indeed an ion distribution might not be.


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