[gmx-users] Restarting the job

sonali dhindwal sonali11dhindwal at yahoo.co.in
Thu Aug 12 16:59:10 CEST 2010

Hello All,

I have a query regarding the restarts of the jobs after crash.
I want to simulate a protein for 2 ns but in between due to system shutdown, it stopped, and I made a restart using this command:
mdrun -s topol.tpr -cpi state.cpt -appendnow I checked the rmsd of in between by producing a .xtc file of the job which ran till now and then checked g_rms of the simulation, it is showing a graph like this,(I have attached in the mail)

this is showing rmsd after the point the job was restarted with some error in the beginning.
I want to know if there will be error at the end of the job too in the output file, .gro ?
Thanks in advance

Sonali Dhindwal

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