[gmx-users] non interactive command

[aiswarya pawar]

i have N number of selection ie it should run as a batch. like its should
select group1: 0 and select group2: 32, this is 1st run then after this next
run should be  select group1: 1 and select group2: 32 and so on.

On Wed, Sep 28, 2011 at 10:56 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> aiswarya pawar wrote:
>
>> justin,
>>
>> if i use echo command then i need to run again and again for each
>> selection right? how can i run as whole bunch.
>>
>>
> I don't understand your question.  You can write a trivial shell script for
> all of your analysis, e.g.:
>
> #!/bin/bash
>
> echo 4 4 | g_rms -f traj.xtc -s topol.tpr
>
> echo 1 | g_gyrate -f traj.xtc -s topol.tpr
>
> (etc)
>
> -Justin
>
>  Thanks
>>
>>
>> On Wed, Sep 28, 2011 at 10:31 PM, Justin A. Lemkul <jalemkul at vt.edu<mailto:
>> jalemkul at vt.edu>> wrote:
>>
>>
>>
>>    aiswarya pawar wrote:
>>
>>        Hi users,
>>
>>        I have n number of program to run so my index file is huge, i
>>        want to know if i use the command option g_energy -flags <
>>        choice.txt , it takes up the numbers given right? but if i have
>>        n numbers in the choice txt. how would it take in each run , ie
>>        it will take 1st two numbers and what about the rest?
>>
>>
>>    You should only provide the chosen number(s), otherwise the program
>>    will try to read all of them.  In the case where you have many
>>    different programs to run, it is vastly easier to run, for instance:
>>
>>    echo x y | g_program -flags
>>
>>    -Justin
>>
>>    --     ==============================**__==========
>>
>>    Justin A. Lemkul
>>    Ph.D. Candidate
>>    ICTAS Doctoral Scholar
>>    MILES-IGERT Trainee
>>    Department of Biochemistry
>>    Virginia Tech
>>    Blacksburg, VA
>>    jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>>
>>    http://www.bevanlab.biochem.__**vt.edu/Pages/Personal/justin<http://vt.edu/Pages/Personal/justin>
>>    <http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>> >
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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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
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