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

[David van der Spoel]

Mark Abraham wrote:
>> 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?).
> 
> I added a bugzilla enhancement-request for this feature, suggesting that
> if the user tries 3+ T-coupling groups where the smallest is less than 10%
> of the smaller of the other two then we probably have a case of bad
> planning from the user, and should give a warning. Doubtless there are
> better ideas out there... it's after midnight here!
I've implemented the 10% of atoms test. Could be changed to a fixed 
number of atoms as well. Not sure which one makes more sense (I quite 
often simulate systems that fall under the fixed atom limit (didn't 
Tsjerk say 50?)).
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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