[gmx-users] Consecutive Simulations

[Jack Shultz]

Thanks Justin, you are very helpful as always :-)

On Thu, Sep 24, 2009 at 6:41 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Jack Shultz wrote:
>
>> If I run a simulation using mdrun and then run mdrun again, does it add
>> another interval of simulation or does it just re-run the last simulation.
>> I'll elaborate so it makes a little more sense, our project has this
>> progress bar that tells users the progress of the simulation. If I run mdrun
>> for 100ps they will think it is stuck in an endless loop. If we run
>> increments of mdrun, we can update the bar at each increment. Can we go
>> straight to mdrun or do we have to prep the next increment with grompp?
>>
>>
> You have to make use of checkpointing.  This page might be useful:
>
> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
>
> -Justin
>
>  --
>> Jack
>>
>> http://drugdiscoveryathome.com
>> http://hydrogenathome.org
>>
>>
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>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> 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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-- 
Jack

http://drugdiscoveryathome.com
http://hydrogenathome.org
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