Hi,<br><br>I am starting my study about GROMACS sources. <br><br>So, I need development a program that runs the complete GROMACS simulation. This program was divided into two parts: <br><br>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.
<br><br>The finally of lines below is to show the pdb2gmx original code (before change) and after change.
<br><br><div style="text-align: center;">Original code (before change)<br>static char *ff = "select";<br><br>After change<br>char *ff = retornaParametro("forcefield");
<br></div><br>The *ff variable gets value informed by user in the second case (After change).<br> <br>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.
<br><br>Therefore, can anybody help me understand the GROMACS Make process ?<br><br>Regards,<br clear="all"><br>-- <br>Rodrigo Antonio Faccioli<br>Student of Post-graduation in Electrical Engineering<br>University of Sao Paulo - USP
<br>Engineering School of Sao Carlos - EESC<br>Department of Electrical Engineering - SEL<br>Intelligent System in Bioinformatics<br><a href="http://laips.sel.eesc.usp.br" target="_blank">http://laips.sel.eesc.usp.br</a>
<br>Phone: 55 (16) 3373-9366 Ext 229
<br>Lattes - <a href="http://lattes.cnpq.br/1025157978990218" target="_blank">http://lattes.cnpq.br/1025157978990218</a>