[gmx-users] automated analysis

[Yang Ye]

Try

echo -e "1\n2\n" | program

"1" and "2" are the numbers that you are going to select.

Yang Ye

Anthony Cruz wrote:

>Thank you all.
>
>This resolve my problem!!
>
>Anthony
>
>On Thursday 15 December 2005 11:34 am, Leonardo Sepulveda Durán wrote:
>  
>
>>Hello!! I have this Scrip in perl, you should changue the $tpr $gro
>>and other variables for the names you need.
>>
>>## Select an option in a opened GMX program
>>sub PR {
>>        local($option)=$_[0];
>>        print PGRM "$option \n"; # print a option to g_energy
>>}
>>
>>## RMSD
>>open(PGRM, "| g_rms -s $Gro -f $Trr -o $Sufix\_rms.xvg");
>>        &PR(1);&PR(1);&PR(1);
>>close(PGRM);
>>
>>## RGYR
>>open(PGRM, "| g_gyrate -s $Gro -f $Trr -o $Sufix\_rgyr.xvg");
>>        &PR(1);
>>close(PGRM);
>>
>>## Accesible solvent Area
>>open(PGRM, "| g_sas -s $Tpr -f $Trr -o $Sufix\_sas.xvg");
>>        &PR(2);
>>close(PGRM);
>>
>>## Number of Protein-Protein Hydrogen Bonds
>>open(PGRM, "| g_hbond -f $Trr -s $Tpr -num $Sufix\_hbpp.xvg");
>>        &PR(1);&PR(1);
>>close(PGRM);
>>
>>## Number of Protein-Solvent Hydrogen Bonds
>>open(PGRM, "| g_hbond -f $Trr -s $Tpr -num $Sufix\_hbps.xvg");
>>        &PR(1);&PR(12);
>>close(PGRM);
>>
>>## RMSF
>>open(PGRM, "| g_rmsf -s $Gro -f $Trr -o $Sufix\_rmsf.xvg");
>>        &PR(3);
>>close(PGRM);
>>
>>Leonardo
>>
>>On 12/15/05, Anthony Cruz <acb15885 at uprm.edu> wrote:
>>    
>>
>>>But in the case of g_rmsd, g_rmsf, and other that I have to select a
>>>group or input some options, How I can specify this options in the
>>>Scripps.
>>>
>>>On Wednesday 14 December 2005 12:10 pm, David van der Spoel wrote:
>>>      
>>>
>>>>Anthony Cruz wrote:
>>>>        
>>>>
>>>>>Hi User:
>>>>>I want to know if is possible to make a script for analysis of a
>>>>>trajectory. Where I specify the options I want to use and the script
>>>>>make all the rest.
>>>>>          
>>>>>
>>>>you have to write the script.
>>>>
>>>>        
>>>>
>>>>>Best regards,
>>>>>Anthony
>>>>>_______________________________________________
>>>>>gmx-users mailing list
>>>>>gmx-users at gromacs.org
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>>>>>          
>>>>>
>>>_______________________________________________
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>>>
>>--
>>~~~~~~~~~~~~~~~~~~~~~~~~~
>>Leonardo Andres Sepúlveda Durán
>>Biochemist
>>Universidad de Chile
>>Codigo postal:  752-0249
>>~~~~~~~~~~~~~~~~~~~~~~~~~
>>_______________________________________________
>>gmx-users mailing list
>>gmx-users at gromacs.org
>>http://www.gromacs.org/mailman/listinfo/gmx-users
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>>    
>>
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>  
>

-- 
/Regards,/
Yang Ye
/Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
Singapore
Tel: 6316-2884
/