[Towhee-users] Towhee version 6.2.0
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marcus_martin
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From: Marcus M. <mar...@us...> - 2009-01-25 05:34:02
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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 |