Thanks for the reply. On Tuesday, 30 May 2017 23:53:30 UTC-4, Christoph Junghans wrote: > > 2017-05-30 21:37 GMT-06:00 M. Chakraborty <[email protected] > <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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 >
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