[gmx-users] Consecutive Simulations

[Justin A. Lemkul]

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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-- 
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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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