[gmx-users] topol inaccessible in the production md step

Raag Saluja saluja.raag at gmail.com
Wed Jul 25 13:24:04 CEST 2018


I'm simulating a heterodimer, with the help of your lysoyme tutorial. The
simulation runs smoothly till the production MD step.

I gave these commands:

gmx_mpi grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o md_0_1.tpr

time -p mpirun gmx_mpi mdrun -v -deffnm md

I kept md.mdp identical to the one given in the tutorial, except that I
changed the number of steps to 25000000.

I got an error saying that 'topol' was inaccessible or didn't exist. The
topol file is very much there and all the previous commands worked. Where
am I going wrong?

Looking forward to your kind help!


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