> 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! Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
