[gmx-developers] How can use GROMACS into applications - Better way

Rodrigo Faccioli rodrigo_faccioli at uol.com.br
Tue Aug 20 21:04:46 CEST 2013

Hi Gromacs Developers,

We have worked in a framework that uses Evolutionary Algorithms (EA) with
GROMACS. This frameword is called ProtPred-Gromacs (2PG) [1].

In general lines, GROMACS is used to compute the objetives of individual
(protein conformation). Potential, Van der Waals, Electrostatic, GBSA
Solvatation, Hydrophobic, Hydrophilic, Gyrate and Hydrogen Bonds are
examples of objetives.

Nowadays, those objetives are computed by scripts that calls the respective
GROMACS program for each objective.  I call a system command and load the
GROMACS program output into my structure.

I would like to know a way that is possible to remove those scripts. I have
read about C++ transition at GROMACS page [2]. However, I could not
understand how I can use it in my project.

Therefore, I would like to ask some examples, tips or any other comments
about a way to remove the scripts and I get the objetives with more

[1] http://lcrserver.icmc.usp.br/projects/2pg
[2] http://www.gromacs.org/index.php?title=Developer_Zone/C%2b%2b_Transition

Best regards,

Rodrigo Antonio Faccioli, Ph.D
Intelligent System in Structural Bioinformatics
University of Sao Paulo - USP
Barao de Maua University
Curriculum Lattes - http://lattes.cnpq.br/1025157978990218
Public Profile - http://br.linkedin.com/pub/rodrigo-faccioli/7/589/a5
Personal Blogg -
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20130820/980ad58d/attachment.html>

More information about the gromacs.org_gmx-developers mailing list