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I am attempting to simulate the adsorption of various gases in a complex porous material similar to activated carbon. The framework is being considered fixed and rigid within Towhee, with no probability of the framework molecule being inserted, deleted, or even moved during the simulation. In attempt to maximize the speed and efficiency of the calculations, I am trying to eliminate wasted...
2010-01-06 16:41:38 UTC by greglarsen
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marcus_martin made 1 file-release changes.
2009-12-15 21:03:01 UTC by marcus_martin
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marcus_martin made 1 file-release changes.
2009-12-15 21:01:02 UTC by marcus_martin
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marcus_martin made 1 file-release changes.
2009-12-15 20:58:02 UTC by marcus_martin
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marcus_martin made 1 file-release changes.
2009-12-15 20:55:01 UTC by marcus_martin
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marcus_martin committed patchset 867 of module towhee to the MCCCS Towhee CVS repository, changing 118 files.
2009-12-15 20:39:12 UTC by marcus_martin
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Suren,
I think the variable you are looking for is the array 'boxtest'. See the section of code titled 'select a box' around line 246 of swapmoves.F. A bit later on in the code, near line 635 where some information for the new chain is set, boxtest(2) is specified by twh_nboxi, but I can't find that subroutine/function to make sure.
-Greg.
2009-11-11 17:20:47 UTC by greglarsen
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Hello,
I have a question regarding the swapmoves subroutine. Which variable indicates the box into which a molecule is being transferred (and subsequently regrown)?
I've had a look at the code, and thought this would be it:
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if ( .not. lfound .and. rmol .lt. pmtest ) then
c --- assign the two boxes
lfound...
2009-11-11 14:19:51 UTC by moodleys
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Digging through the source code, I found that the initaverages.F initializes several different types of heat of vaporization. It seems logical that the "heat of vaporization" is the negative of the "heat of adsorption", but I have not yet found a statement of their equivalence in the literature, is there such a simple relation between the two? What are the differences...
2009-11-04 21:23:52 UTC by greglarsen
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I think there was some discussion of this in the [email archive][1] , which refferences a paper by Herve Toulhoat & colleagues, Mol. Phys 101 (2003) 3293. However, the general conclusion from that email string is trial and error.
[1]: https://sourceforge.net/mailarchive/message.php?msg_id=BAE1A65EB831E446B9B89B45DA99341A6AA870%40exvicn1-mel.nexus.csiro.au.
2009-10-29 17:23:01 UTC by greglarsen
