[gmx-users] Extending the MD

sun sun.iba2 at gmail.com
Thu May 26 13:01:15 CEST 2016

I started a 100 ns ns pro-lig simulation which was terminated accidently at 53.33 ns. Then I restarted simulation with checkpoint file and simulation ended at 100 ns. Now I have the md_0_1.tpr and next.tpr files which were generated for 53.33 and 100 ns data reapectively and log, trr file for both 53.33 and 100 ns MD. I have state.cpt, state_prev.cpt, md_0_1.cpt. Now i want to extend the simulation upto 200 ns. So i gave the following commands:
gmx convert-tpr -f md_0_1.tpr -extend 200000 -o next1.tpr
gmx mdrun -v next1.tpr

But, the mdrun started from initial step and time 0.00. That means simulation is starting from begining and not after 100 ns to 200 ns. I am confused if i am using the right .tpr file or shall I use checkpoint file. Same results are obtained when i used next.tpr instead of md_0_1.tpr. When i used checkpoint files (all three files in three different steps) the simulation is starting from 53.33 ns. Plz suggest where I am going wrong. 
With Regards

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