Hi,<br><br>We are trying to develop a new integrator option in GROMACS based on NSGA-II algorithm. This algorithm is a MOEA (Multi-Objective Evolutionary Algorithm). Our repository can be accessed in [1]. If you want more information about it, I can send our documentation. <br>
<br>I tried to study the md integrator. I developed do_ea function in md.c. However, that function has a message only. We want to execute do_ea function instead of do_md function. In this way I found in [2] some informations about how mdrun works which I'm studying. Already on grompp I couldn't find almost anything, except how add new parameter. So, I changed name.c file only adding "ea" option in ei_names variable. Furthermore, I added eiEA enum before eiNR.<br>
<br>Basically, those are my changes in the source code.<br><br>I show the error message together my mdp file in [3] when I ran: /home/faccioli/workspace/gromacs/src/kernel/grompp -f minimization.mdp -c teste.gro -p teste.top -o ea_0.tpr<br>
<b></b><br>[1] <a href="http://gitorious.org/protpred-peo/gromacs/">http://gitorious.org/protpred-peo/gromacs/</a><br>[2] <a href="http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmers%27s_Guide">http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmers%27s_Guide</a><br>
[3] <a href="http://pastebin.com/fSb7HFVP">http://pastebin.com/fSb7HFVP</a><br><br>Thanks in advance,<br><br clear="all">--<br>Rodrigo Antonio Faccioli<br>Ph.D Student 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 Structure Bioinformatics<br><a href="http://laips.sel.eesc.usp.br">http://laips.sel.eesc.usp.br</a><br>Phone: 55 (16) 3373-9366 Ext 229<br>
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