2017-08-16 4:09 GMT-06:00 J. Li <[email protected]>: > Hello all, > > I got error when trying to use csg_inverse in votca-csg. The error is > following: > > # > # ERROR: > # > # run_gromacs.sh: trajectory type (cg.inverse.gromacs.traj) is 'xtc', but > nstxtcout is 0 in grompp.mdp. Please check the setting again and remove the > current step. # > # For details see the logfile > /home/software/votca/share/votca/csg-tutorials/spce/ibi/inverse.log > > In the script, it says: > > if [[ $traj == *.xtc ]]; then > [[ $(get_simulation_setting nstxtcout 0) -eq 0 ]] && die "${0##*/}: > trajectory type (cg.inverse.gromacs.traj) is '${traj##*.}', but nstxtcout is > 0 in $mdp. Please check the setting again and remove the current step." > > But in the mdp options, it should be nstxout-compressed not nstxtcout. I > think this is the problem. But I am not sure I am misunderstanding this > error. Yeah we fixed that problem recently: https://github.com/votca/csg/commit/f30763785429c9afa004ecb83ae1dbd538c5a94f
Christoph > > Thanks in advance. > Jing > > > > -- > 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.
