[gmx-developers] GROMACS - Make process

Rodrigo faccioli rodrigo_faccioli at uol.com.br
Wed Nov 14 19:05:31 CET 2007


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

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 ?


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
Phone: 55 (16) 3373-9366 Ext 229
Lattes - http://lattes.cnpq.br/1025157978990218
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