Hi, I am calculating the thermodynamic force for the methane solved in water system. The scg_density program complains the following
Running critical command 'csg_density --trj traj.xtc --top topol.tpr --out Meth.dist.new --begin 10 --first-frame 0 --molname Meth --axis x --step 0.01' Reading file topol.tpr, VERSION 4.6.1-dev-20130124-fb5b9bd-dirty (single precision) I have 13756 beads in 3456 molecules Reading frame 0 time 0.000 Reading frame 10 time 10.000 rmax: 7.53057 axis: x Bins: 753 an error occurred: No molecule in selection why it complains "No molecule in selection" ? Although the density of methane is very low, it is possible in one frame one cannot find any molecule in one bin. But after doing average of a lot of frames, the density value is not zero for all bins, so the th force can be calculated. Can anybody suggest how to solve it? Thanks! Best, Han -- 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?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
