2015-05-11 7:28 GMT-06:00 Rom <[email protected]>: > Hi all! > > I'm new to this group, and would really appreciate if anyone could help me > out :) > > My molecule is fairly large with arms A1-D1-E-D2-A2 with counterion > F(G)3 and solvent H > C1 C2 > B1 B2 > > > I'm running force matching on a very large system, and yet I keep on getting > the following error: > > constrained_qrsolve_zero_column_in_matrix > > I assume this means one of my bins is empty and this is why this error is > spitting out, yet no matter what I try, the error just doesn't go away! > I have around 40 interactions or so in my system, so to narrow down the > problem, I just ran csg_fmatch on individual interactions to see if it runs: > > e.g > > A-A interaction runs fine, but then when I change it to A-B, it crashes with > the above error. Even trying E-E (since there is only one, it can only be > looking at non-bonded interactions) still gives me an error > > Does anyone know what the issue is? I've tried so many min/max/step values > but all end in failure. You understood the error correctly, it means you don't have enough data in one of the bins.
You could try to increase the number of frames per block using the cg.fmatch.frames_per_block option in the xml file. Or do not constrained fit using cg.fmatch.constrainedLS = false. Christoph > > Please let me know if you need any files! > > 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. -- 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.
