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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:
____________________________________________
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
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I would like to calculate the heat of adsorption during my simulations of gas adsorption in a porous material. Is this possible with Towhee in its current state? If not, I would like to modify the code to add such a capability. Any direction as to the files and subroutines that need modification would be appreciated.
2009-10-29 16:49:32 UTC by greglarsen
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I'm having some trouble using the COMPASSv1 Force Field. In Sun and Rigby's 1997 paper, they perform MD simulation of polydimethylsiloxane and have presented the COMPASS parameters in Appendix A of their paper.
I do not understand how to create a TOWHEE input file for PDMS using their parameter set. PDMS has an explicit Si-C bond (between backbone Si and methyl side group), but the COMPASS.
2009-09-15 22:16:09 UTC by dspearot
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hello
i am a new towhee user. I wanted to increase the number of the mc cycles for my system and did according to what is discussed in the forum. but on recompiling with the changed values i am getting the following error message:
/tmp/cc6bItvm.s: Assembler messages:
/tmp/cc6bItvm.s:76523: Error: attempt to move .org backwards
/tmp/cc6bItvm.s:79221: Error: attempt to move .org backwards...
2009-09-10 06:08:20 UTC by metsarnit
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I’ve recently downloaded the Towhee package and have been toying around with the parameters in the input files to explore what the code can do. So far, I have had no problem running the code in serial on my Linux workstation (Fedora 10). I have a tremendous amount of experience in molecular dynamics and interatomic potentials, but this is the first time that I have ventured seriously into...
2009-09-08 15:58:50 UTC by dspearot
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Hi,
I was using the Forcefield utility to create a towhee forcefield from Setfl potential file and I encountered this error:
At line 90 of file ffreadsetflfile.F
Fortran runtime error: Bad value during floating point read.
I hope you can help me find a way to get pass through it,
thanks alot,
2009-08-10 08:46:44 UTC by agitahak
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That sounds right to me. If you could also add something in the manual at page
http://towhee.sourceforge.net/towhee_ff.html
then it would make it extremely easy for me to incorporate your changes into future versions of Towhee
Marcus.
2009-07-29 16:31:22 UTC by marcus_martin
