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? 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] <javascript:>>: > > 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] <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.
