[Towhee-users] Towhee version 6.2.0

[Marcus M. <mar...@us...>]

Hello Towhee Users,

Towhee version 6.2.0 was just released.  There were numerous small bug
fixes as described in the towhee_input manual, but one fix of note has
hopefully resolved some lingering problems caused by combining
multiple rigid angles with flexible angles in the configurational-bias
Monte Carlo moves.

There was also a change in how the CBMC algorithm details are
specified.  My main purpose was to make it easier to implement some
other CBMC algorithms, but as a side note I have set some default
values for CBMC that use what I believe is currently the best CBMC
algorithms available in Towhee.  I have modified many of the Examples
to use the new default values.  Essentially if you don't know what you
are doing with CBMC algorithms then you can simply not specify the
cbmc_formulation and cbmc_setting_style options and the code will set
defaults that should be quite powerful.  At this time I advise those
of you still using the Grand Canonical ensemble to read my algorithm
sections on chemical potential and configurational-bias and then use
the 'Widom Ideal' cbmc_setting_style for your best chance of accurate
results.

Finally, I changed a minor "feature" that was the source of several
complaints.  Towhee now is able to strip spaces and TAB characters out
from the beginning of any of the parameter names in towhee_input.
This means that while you may still continue to indent the Monte Carlo
move sub-parameters, you are no longer compelled to do so.

I believe this gets me up to date with all of the bugs that had been
reported over the last few months.  If you still have outstanding
issues please send them either directly to me, the towhee-bugs mailing
list, or use the SourceForge forums.

thanks,

Marcus

-- 
Marcus G. Martin
Director, Useful Bias Incorporated
88 Martinez Road
Edgewood NM 87015-8222
ph. (505) 286-4457
www.usefulbias.com
www.photobirder.com