towhee-users Mailing List for MCCCS Towhee

Hello Towhee Users,

Towhee Version 3.17.8 is now available and this release includes a
significant 
bug fix for polyatomic molecules in the grand canonical ensemble.  While the

previous version was not technically wrong, it did use a different reference

state for the chemical potential set for the grand canonical ensemble 
compared to the reference state used to measure the chemical potential.
This 
led to confusing situations where the measured chemical potential would not 
equal the specified chemical potential.  This has been corrected and both
now 
use what I term the total chemical potential, which is the one that has 
historically been measured in the Towhee code.  I urge all folks who are 
using the grand canonical ensemble to update to the current version to avoid

confusion.

In other Towhee news, the web manual is now hosted on SourceForge at
http://towhee.sourceforge.net
and the old address now redirects people to the current one (which should be

the permanent home for the forseeable future).  I have plans for a review 
article on the code to provide a more satisfactory method for citing the
code 
in the literature.

thank you,

Marcus

This message was sent to you because you elected to recieve information
about 
Towhee.  If you no longer wish to recieve these messages please see
http://lists.sourceforge.net/lists/listinfo/towhee-users

The towhee-users mailing list is very low volume and provides information 
about significant bug fixes and feature enhancement for the Towhee code.  
Minor charges to the code are ongoing and only reported on the Towhee web 
site.

-- 
Marcus G. Martin
Senior Member of Technical Staff
Computational Materials and Molecular Biology
Sandia National Laboratories
PO Box 5800 MS 1110
Albuquerque NM 87185-1110
v. 505 284-6355
f. 505 844-5670
http://www.cs.sandia.gov/departments/9235/marmart.html
http://towhee.sourceforge.net