[gmx-users] Re: Exact run continuation

[Justin A. Lemkul]

I must remind you again that I am not your private tutor.  Post all 
Gromacs-related questions on the gmx-users list.

teklebrh at ualberta.ca wrote:
> Dear Justine,
> 
> if I want to restart my simulation (gromacs 3.3.3) do I need to 
> re-define the "init" and " init_step" respectively.For example if I run 
> my simulation for one nanosecond, is this the correct way to re-start 
> again for another one second.
> 
> My .mdp file
> ==================================================
> ; Start time and timestep in ps
> tinit = ???
> dt = 0.002
> nsteps = 500000
> ; For exact run continuation or redoing part of a run
> init_step = ????
> =================================================
> 
> what do I need to fill these XXX to make sure that I did not lose 
> informations.

If you want to use grompp, then tinit corresponds to the start time of the new 
run, and likewise for init_step (the step that starts the new period of time).

It's probably far easier to just use tpbconv...

http://www.gromacs.org/Documentation/How-tos/Extending_Simulations#Version_3.3.3_and_Before

-Justin

> 
> 
> Thank you Justine.
> 
> 
> 
> 
> 

-- 
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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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