2017-05-30 21:37 GMT-06:00 M. Chakraborty <[email protected]>: > I am interested in simulating 2 site coarse-grained representation of > methanol. In order to compare how forces are preserved in the > CG-representation and the all-atom simulation, I have mapped the all-atom > trajectory into CGtraj.xtc using the following command: > csg_map --top topol.tpr --trj traj.trr --out CGTraj.xtc --force --cg > methanol.xml > > I did mention nstfout in the gromacs mdp file for the all-atom simulation. > When I try extracting the forces from the trajectory file with the command: > gmx traj -f CGTraj.xtc -b 100 -of CGforce.xvg -pbc > > I get the following error: > Fatal error: > Cannot extract velocities or forces since your input XTC file does not > contain them. > > I am not sure what I am missing here. I am attaching the xml file. Thanks. xtc files only store positions, you will need to use a trr file as output for csg_map.
Christoph > > ~M. Chakraborty > > -- > 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.
