[gmx-users] Re: Exact run continuation

[teklebrh at ualberta.ca]

Sorry I just press the reply button and unfortunatley goes to you only.

regards,

Rob

Quoting "Justin A. Lemkul" <jalemkul at vt.edu>:

>
> 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.
>>
>>
>>
>>
>>
>
> -- 
> ========================================
>
> 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
>
> ========================================
>
>