[gmx-users] Extent and append the out put with out presence of .trr file
alexanderwien2k at gmail.com
Tue Jan 24 08:40:10 CET 2017
Hello gromacs user,
I would like to extent a simulation by increasing the number of steps and
appending the results, unfortunately, I have already delete the .trr file
but *.xtc file and the rest are present.
So, I am invoking below commands first to extent the number of step and
then to run and append the simulation:
mpirun -x PATH -np 1 gmx_mpi convert-tpr -s prd.tpr -e prd.edr -nsteps
26000000 -o prdNW.tpr
mpirun -x PATH gmx_mpi mdrun -ntomp 1 -s prdNW.tpr -deffnm prd. -pf
pullf-prd. -px pullx-prd. -cpi prd.cpt -append
It complain about missing *.trr file while appending.
The simulation is a one windows of PMF simulation and I want to append the
I was wondering how I can extent the simulation and append the outputs with
missing the *.trr file without loosing the accuracy?
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