Hello, I am having some problem with csg_boltzmann and I cannot find what it is.
So, i made a mapping.xml file (all good) to have bond, angle, dihedral and non-bonded. All of my beads are same type - C There are 70 beads per polymer, 125 polymers in the box. So here is what I did: $ csg_boltzmann --top topol.tpr --cg mapping.xml --trj traj3.trr Reading file topol.tpr, VERSION 4.5.5 (single precision) I have 43750 beads in 125 molecules I have 8750 beads in 125 molecules for the coarsegraining trn version: GMX_trn_file (single precision) Reading frame 0 time 0.000 Last frame 5000 time 10000.000 Interactive mode, expecting commands: help: show this help q: quit list: list all available bonds vals <file> <selection>: write values to file hist <file> <selection>: create histogram tab <file> <selection>: create tabulated potential autocor <file> <selection>: calculate autocorrelation, only one row allowed in selection! cor <file> <selection>: calculate correlations, first row is correlated with all other rows > hist CC-bond.dist.ib *:bond1:* histogram created using 0 data-rows, written to CC-bond.dist.ib > hist CCC-angle.dist.ib *:angle1:* histogram created using 0 data-rows, written to CCC-angle.dist.ib > hist CCCC-dihedral.dist.ib *:dihedral1:* histogram created using 0 data-rows, written to CCCC-dihedral.dist.ib > tab set T 300 > tab set scale bond > tab CC-bond.pot.ib *:bond1:* histogram created using 0 data-rows, written to CC-bond.pot.ib > tab set scale angle > tab CCC-angle.pot.ib *:angle1:* histogram created using 0 data-rows, written to CCC-angle.pot.ib > q As you see, I create 0-data-rows, and so both potentials and distributions look like: $ more CCC-angle.pot.ib 1.79769e+308 -nan -nan 1.77972e+308 -nan nan 1.76174e+308 -nan nan 1.74376e+308 -nan nan 1.72579e+308 -nan nan 1.70781e+308 -nan nan 1.68983e+308 -nan nan 1.67185e+308 -nan nan I am definitely doing something wrong here, but what? Thank you very much, Valentina -- You received this message because you are subscribed to the Google Groups "votca" group. To view this discussion on the web visit https://groups.google.com/d/msg/votca/-/yAl9-443Jg0J. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
