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 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.
