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. ~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.
methanol.xml
Description: XML document
