Thank you. I wasn't using the correct sampling range. I had a few more questions: 1. How is the force matching error reported? What does the error column mean? Is it the variance of force value over different blocks at that radial distance? 2. What does the output 'This should be a number:' mean? 3. Is the constraint for virial/ pressure matching implemented in votca? 4. Is there an option to fit for charges? 5. While force matching for a long molecule, how are Van der Waals forces treated within a molecule? Is the Van der Waals force excluded between all beads within a molecule or just the 1-4 neighbors? I saw there was an option for Boltzmann inversion but I couldn't find anything for force matching.
Sorry to bother you with so many questions, Thank you very much for your help. On Wed, Apr 10, 2019 at 1:05 PM Christoph Junghans <[email protected]> wrote: > 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. > -- Aditi Khot, Dual Degree Final Year, Chemical Engineering, Indian Institute of Technology, Madras. -- 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.
