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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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