[gmx-users] Extending simulation

Shradheya R.R. Gupta shradheyagupta at gmail.com
Fri Jan 3 12:54:12 CET 2020


Hello,
I have done simulation for 50 ns. After visualizing I came to the
conclusion that it need more simulation of 10 ns.
To do so I use :

gmx convert-tpr -s md_0_10.tpr -extend 10000 -o md_0_60.tpr

It showed:
Reading toplogy and stuff from md_0_10.tpr
Reading file md_0_10.tpr, VERSION 2019 (single precision)
Extending remaining runtime of by 10000 ps (now 30000000 steps)
Writing statusfile with starting step          0 and length   30000000 steps...
                                 time      0.000 and length  60000.000 ps

Then I used:
gmx mdrun -s  md_0_60.tpr -cpi md_0_10.cpt -deffnm md_0_10

The simulation started for 60 ns instead of which I want it start from the 50 ns

how to do this

thanks


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