That is true, the result is different, if You parametrize the interactions separately or not. (If memory allows, all interactions should be parametrized together as then the "optimal solution" is found for all spline coefficients of all interactions with respect to all other interactions.)
I just saw above, I posted You should decrease the bin size. Sorry, I meant You should maybe decrease the number of bins and therefore increase the bin size so that the sampling for each specific bin increases. Bset Christoph Am Freitag, 13. November 2015 18:16:34 UTC+1 schrieb Christoph Junghans: > > > > 2015-11-12 19:15 GMT-07:00 <[email protected] <javascript:>>: > >> >> Hello, Christoph >> >> In the appendix of the reference *Rühle V, Junghans C, Lukyanov A, et >> al. Versatile object-oriented toolkit for coarse-graining applications[J]. >> Journal of Chemical Theory and Computation, 2009, 5(12): 3211-3223.* >> It requires that all interactions should be inputted by "fmatch.xml" >> theoretically. >> >> >> <https://lh3.googleusercontent.com/-ewba7Sf00LU/VkVENx2UvGI/AAAAAAAAAAc/mhClv_Xx9Hc/s1600/%25E6%258D%2595%25E8%258E%25B7.JPG> >> Actually, I just put only one interaction in "fmatch.xml" as input, then >> VOTCA output a normal result, whether it is correct or not. >> Does it influence the result, when I input only one interaction? >> > If I remember the algorithm correctly, the difference between one vs. all > at once is that, in the former case the least square is minimize for a > single interaction not considering the others, while in the latter it > is minimized for all at once. This might lead to different solutions. > > Christoph > >> Thanks a lot ! >> >> Nickya >> >> >> >> 在 2015年11月11日星期三 UTC+8上午5:48:06，Christoph Junghans写道： >>> >>> 2015-11-09 19:21 GMT-07:00 <[email protected]>: >>> > Hello, Rom, Christoph, Sikandar >>> > >>> > It seems that I got into the same trouble with you. >>> > It was out of memory by using a large xml file. >>> > Then I ran a single interaction or several interactions. >>> > "Single" was much faster than "several". >>> > However, some of the results were normol, some were "nan". >>> > >>> > ***.force >>> > ... >>> > 1.91 -2.89326427 3.107846992 i >>> > 1.92 -1.848309842 2.648399863 i >>> > 1.93 -0.5889638119 2.629085293 i >>> > 1.94 0.4264542843 3.10001575 i >>> > 1.95 0.7396249096 3.516476759 i >>> > 1.96 0.06407534287 3.515091163 i >>> > 1.97 -1.53992564 3.334205836 i >>> > 1.98 -3.840262448 3.585295232 i >>> > 1.99 -6.604819488 4.667911077 i >>> > 2 -9.601481171 6.365280589 i >>> > ... >>> > >>> > >>> > ***.force >>> > .. >>> > 1.91 nan nan i >>> > 1.92 nan nan i >>> > 1.93 nan nan i >>> > 1.94 nan nan i >>> > 1.95 nan nan i >>> > 1.96 nan nan i >>> > 1.97 nan nan i >>> > 1.98 nan nan i >>> > 1.99 nan nan i >>> > 2 nan nan i >>> > ... >>> > >>> > >>> > How to avoid these mistakes? >>> You get NaNs if there is not enough statistics in each bin. Did you >>> play with the frames_per_block option? >>> The other option is to look at the rdf and pick min and max a little >>> tighter, meaning so that it only covers the region where there is >>> actually structure. >>> >>> Maybe the other Christoph can say something about that issue. >>> >>> Christoph >>> >>> >>> > >>> > Thanks in Advance, >>> > Nickya >>> > >>> > -- >>> > 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. >>> >>> >>> >>> -- >>> Christoph Junghans >>> Web: http://www.compphys.de >>> >> -- >> 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] <javascript:>. >> To post to this group, send email to [email protected] <javascript:> >> . >> Visit this group at http://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. >> > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- 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.
