[gmx-developers] GROMACS - Make process

[Gerrit Groenhof]

Why don't you script the whole thing?

Gerrit


Rodrigo faccioli wrote:
> Hi,
>
> I am starting my study about GROMACS sources.
>
> So, I need development a program that runs the complete GROMACS 
> simulation. This program was divided into two parts:
>
> 1) The user informs the value parameters for simulation.These values 
> are saved in a text file. Was development a function (leParametro) 
> which read this text file and insert into matrix the name parameters 
> and its value (informed by user).  Was development other function 
> called retornaParametro. This function has input parameter the name of 
> GROMACS parameter and its output the value parameter.
>
> The finally of lines below is to show the pdb2gmx original code 
> (before change) and after change.
>
> Original code (before change)
> static char *ff = "select";
>
> After change
> char *ff = retornaParametro("forcefield");
>
> The *ff variable gets value informed by user in the second case (After 
> change).
>
> 2) To runs the complete GROMACS simulation, it's necessary call each 
> program (pdb2gmx, editconf, etc). Because of this, have be development 
> a C program. So, I need re-compile GROMACS add my C program. However, 
> I don't know how I do it.
>
> Therefore, can anybody help me understand the GROMACS Make process ?
>
> Regards,
>
> -- 
> Rodrigo Antonio Faccioli
> Student of Post-graduation in Electrical Engineering
> University of Sao Paulo - USP
> Engineering School of Sao Carlos - EESC
> Department of Electrical Engineering - SEL
> Intelligent System in Bioinformatics
> http://laips.sel.eesc.usp.br
> Phone: 55 (16) 3373-9366 Ext 229
> Lattes - http://lattes.cnpq.br/1025157978990218
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