[gmx-users] topol inaccessible in the production md step
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!
More information about the gromacs.org_gmx-users