On Wed, Apr 10, 2019 at 11:01 AM Aditi Khot <[email protected]> wrote: > > Hi, > > I am trying to perform force matching for butanol one bead mapping. This is > the command I run > > csg_fmatch --top topology.xml --trj AAtrajectory.h5 --options fmatch.xml > --cg mapping.xml > > > And this is the error I get: > > terminate called after throwing an instance of 'std::runtime_error' > > what(): constrained_qrsolve_zero_column_in_matrix > > Aborted This just means the QR solve of the force matrix failed. There might be not enough statistics in each bin. So you could either make the trajectory longer, the bins bigger or if the minimum of the interactions larger (in case you have not enough statistics there.)
Christoph > > > I also tried, mapping the forces using the command below. The forces in the > output.dump file seem to be correct. > > csg_map --top topology.xml --trj AAtrajectory.h5 --out output.dump --cg > mapping.xml --force > > > I have attached the files: > https://drive.google.com/file/d/1IrEs4DfvykiZS05uy7aXKsP90e_WxHdB/view?usp=sharing. > Please let me know what might be wrong. Thank you so much! > > Thanks, > Aditi. > > -- > 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 https://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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
