[gmx-users] output control

[Pierre Ghesquiere]

Hi,

I dont see any reason why you could not stop the trajectories : indeed  
you can always take the last structure (the .gro file) as an input for  
the next one. Then, you can use the output of the second simulation  
being the input of your third if I get what you mean.

-- 
P.

Maryam Kowsar <maryam.kowsar at gmail.com> a écrit :

> Thanks Pierre.
> What if I dont want to stop the simulation and use its output as the input
> for the next simulation?
>
> On Mon, Oct 12, 2015 at 10:15 AM, Pierre Ghesquiere <
> pierre.ghesquiere at univ-perp.fr> wrote:
>
>> Hi,
>>
>> I think you could do two successive trajectories. One during the 1.8 ns
>> and another of 200ps. Then you use different writing frequencies for the
>> two simulations.
>>
>> --
>> P.
>>
>> Maryam Kowsar <maryam.kowsar at gmail.com> a écrit :
>>
>> Dear users,
>>>
>>> I have a simulation which lasts in 2ns and has around 4G trajectory if
>>> Iset
>>> nstxout = 1000. I need the output file of coordinates and velocities
>>> written every step which means a 4000G output file! Is there a way that I
>>> can manage the tarjectory so that only in the last 200ps of simulation it
>>> is written every step? If not, can I set nstxout = 1000 and get data for
>>> every step after the simulation?
>>>
>>> Thank you.
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