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.
Thanks in advance.
Jing
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