Hello all! I have a small query, and I couldn't find it anywhere else on this page.
I'm doing hybrid FM of hexane (256 molecules in a box), where boltzmann inversion for the bonded, and FM for the non-bonded. My simulation appeared to show all of my hexane molecules clumping together (literally a giant ball of dense hexanes). I compared my non bonded potential e.g. A-A, to the potential given in the paper: Victor Ruehle, Christoph Junghans, *Macrolmol. Theory Simul. **2011*, 20, 472-477 (Hybrid approaches to coarse-graining using the VOTCA package: Liquid Hexane) I have an attractive well depth of -20kj/mol (attached, plot column 1 and 6), whereas the potential in the paper has a well depth of -1 kj/mol, so mine is far too attractive (which explains the extreme aggregation)! Even my slight repulsive bump at the zero line is almost 0.8 kj/mol. Is there any obvious reason why my potential could be this off? Is it an effect of maybe how I choose my grid size, or blocking averages when force matching? If you need anymore files or details, please just let me know, I will be happy to provide them! and thank you for all the help :D Many thanks Rom -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
table_A_A.xvg
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