[gmx-users] extending simulation confusion?

[Justin A. Lemkul]

nishap.patel at utoronto.ca wrote:
> Hi,
> 
>   I am trying to extend my simulation time from 100ns -> 300ns. So I 
> used the command :
> 
> tpbconv -s old.tpr -extend 100000 -o new.tpr
> 
> but I got this:
> 
> Extending remaining runtime of by 200000 ps (now 149999992 steps)
> Writing statusfile with starting step          0 and length  149999992 
> steps...
>                                  time      0.000 and length 300000.000 ps
> 
> So this means, basically the simulation is starting all over again and 
> now it will run for 300ns? Is there a way I can specify what step to run 
> from?
> 

The .tpr file will always specify the entire length of the run.  The point from 
which the simulation starts is contained in the checkpoint file.  Please see here:

http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

-Justin

> Thanks
> 
> -Nisha P
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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