[gmx-users] Implicit solvent simulation

Stéphane Téletchéa steletch at jouy.inra.fr
Wed Jul 18 16:57:29 CEST 2007

Moore, Jonathan (J) a écrit :
> I asked for and received the code a couple of years ago.
> As the paper indicates, it's in an ancient version of GROMACS...which
> creates challenges.  Also, the different models (Still, etc.) are
> implemented in independent versions of the code.  Also, the GB part is
> actually implemented in FORTRAN.   
> Jonathan

You are lucky, i did so and never got the code.
This raises the question about GPL violations and publication 
trustworthy, since it is published, can we consider the code has been 
made publicly available since provided once a paper has been published, 
we are supposed to be able to reproduce the published work.

I had not pushed a lot for getting the code but since traces are 'still' 
in gromacs code (in every mdp-generated file at least, there is a 
mention about GB parameters), it would be nice to have an official 
statement on this from the core developpers of GROMACS.

I'm not trying to get any grief here, if you consider this a non-issue, 
please ignore the message, that'll be enough to me.


Stéphane Téletchéa, PhD.                  http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert                  Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France         Fax : (33) 134 652 901

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