[gmx-users] a question on rerun MD after computer crash

Acoot Brett acootbrett at yahoo.com
Wed Feb 6 05:50:20 CET 2013

Dear All,

I have run a 5 ns MD by

mdrun -deffnn md-0-1

After about 1 ns the computer was out of power by accident. I tried to continue run the MD. From the on-line material there is a method "mdrun -s topol.tpr -cpi state.cpt".

But by the above mdrun -deffnn md-0-1, I find I got 2 cpt files, one is md-0-1.cpt, one is md-0-1-prev.cpt.

In order to continue my MD, will you please suggest I use

mdrun -s md-0-1.tpr -cpi md-0-1.cpt, or I use

mdrun -s md-0-1.tpr -cpi md-0-1-prev.cpt?

I am looking forward to getting your reply.



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