[gmx-users] gromacs.org_gmx-users Digest, Vol 150, Issue 114

[张慧玲]

Hi, Justin I have 17 replicas, so I got {md0.cpt,md0_prev.cpt},   ......{md16.cpt,md16_prev.cpt}. Then I told gromacs to restart from the _prev.cpt using the following command:  mpirun -np 17 mdrun -deffnm md -multi 17 -noddcheck -replex 50000 -nsteps 100000000 -cpi md_prev
However, it seems that Gromacs neglect the cpi option and rerun from step 0...