[gmx-users] Extending simulation, quick question

Dario Akaberi dario.aka17 at gmail.com
Sun Dec 18 15:53:20 CET 2016


I have a quick question.

I've extended a simulation using the commnds:

convert-tpr -s md_3.tpr -extend 10000 -o md_3_next.tpr

followed by

mdrun -s md_3_next.tpr  -cpi md_3_prev.cpt

My questions are:

1) should I use the md_3_prev.cpt file or the md_3.cpt file? are these two
file the same if the simulation ended without problems?
2) Now for the following analysis I have to use the new .tpr file that i
generated with convert-tpr right? (in this case md_3_next.tpr)

Thanks for your time

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