[gmx-users] continuerun

[Tsjerk Wassenaar]

Hi,

Use tpbconv -s -f -o -extend time
Where time is the time you want to add to your simulation (ps)

Cheers,

Tsjerk

gold gunaseelan wrote:

>sir,
>I have completed simulation for 1ns.i want to continue further as a continued run from the previous step.i used tpbconv to create cont.tpr
>tpbconv -s intial.tpr -f intial.trr -o cont.tpr ,it says at the end Read frame   2001: step 500000 time 1000.000
>
>Using frame of step 500000 time 1000
>
>WARNING: The simulation uses pressure and/or temperature coupling,
>         the continuation will only be exact when an energy file is supplied
>
>0 steps (0 ps) remaining from first run.
>You've simulated long enough. Not writing tpr file.
> 
>what does this mean?.when i gave the energy file and ran again it said
>
>Using frame of step 500000 time 1000
>Opened intial.edr as single precision energy file
>Reading frame   5000 time 1000.000           
>Fatal error: Could not find energy term named 'Pcoupl-Mu-XX'
>Can anyone say what should i do?
>thanks in advance -smith 
>
>
>  
>


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