Re: [Towhee-users] Problem calculating heat capacity in Towhee

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

2008/10/21 William Kennedy <wil...@gm...>:
> This requires additional ensemble averages for <H^2> and <U^2> , which is
> not currently part of the towhee output. I wonder if Martin may also add
> these outputs to the next version of the code.

The next version is about to go up (more on that later), but I could
add them to the subsequent version.

If you find problems the best way to get them fixed is to send me (or
towhee-bugs) a detailed description of what is wrong and what you
think it should be instead.  I am very responsive to people who report
bugs along with the lines of code they would change in order to
resolve the problem.

I usually receive between 3 and 10 requests for help, changes or new
features every week between the towhee-users list and people who email
directly.  The way to move to the front of the queue is to either
offer to pay me for my efforts, or to make it easy for me to help you.
 Emails suggesting Towhee has an error because simulation results
using a particular forcefield do not match experiment are generally
ignored as those problems could quite easily be with the forcefield
and not the code.  Emails suggesting line 75 of a particular source
file is in error because it is missing a particular conversion factor
get my attention since I have something very specific to check on.

Marcus

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