[gmx-users] Extending MD simulations

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Thu Dec 28 13:20:26 CET 2017

Hi all,

I tried extending my MD simulation from 60 ns to 100 ns with the following commands:

gmx convert-tpr -s md_0_1.tpr -extend 40000 -o new.tpr

gmx mdrun_mpi  -deffnm new  -cpi md_0_1.cpt   -append

It seems to create new trajectory and log files each time starting from t =0 and not from 60000 ps. How do I fix this issue so that I just have one single log file and trajectory file?


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