[gmx-developers] make_edi: cvs or contributions?

Erik Lindahl lindahl at stanford.edu
Tue Apr 1 11:12:21 CEST 2003

Hi Bert (and Oliver),

That sounds great. We're about to move CVS to a server in David's lab,  
and then it will be much easier for us to give out new accounts.

I would suggest uploading it to contributions now, and as soon as we  
have a more stable interface for 4.0 we can try to get it into the main  
distribution and CVS together. I'm for instance almost done with a  
nonbonded library module that should be useable for any program, not  
only Gromacs...



On Tuesday, Apr 1, 2003, at 01:07 US/Pacific, Bert de Groot wrote:

> Hi,
> We've created a tool (make_edi) to generate an Essential Dynamics  
> sampling
> input file (.edi) based on g_covar output. So all those that would like
> to do ED sampling (or manipulate the positions along certain  
> eigenvectors
> during a simulation in some other way) can now do so without being  
> dependent
> on WHAT IF. Additionally, we modified edsam.c such that it will also  
> run
> in parallel (at least in the most common cases).
> How should we preferably upload this? I briefly talked to Berk about  
> this,
> and he suggested to commit the changes via cvs. We'd be happy to do  
> that,
> but we'd need a cvs account to be able to commit the changes. A  
> problem,
> however, could be that the cvs version is not very stable right now, as
> I understand it, which would make it difficult for us to test things.  
> As
> an alternative, we could upload our modifications against the 3.1.4  
> version
> to the 'contributions' section. That way, ppl can already start  
> using/testing
> it and one of the core developers might then want to incorporate it  
> into
> cvs sometime between now and the next release.
> Please let me know which of the two (or both) is prefered.
> cheers,
> Bert
> _______________________________________________________________________ 
> _____
> Dr. Bert de Groot
> Max Planck Institute for Biophysical Chemistry
> Theoretical molecular biophysics group
> Am Fassberg 11
> 37077 Goettingen, Germany
> tel: +49-551-2011306, fax: +49-551-2011089
> email: bgroot at gwdg.de
> http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
> _______________________________________________________________________ 
> _____
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Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
D109, Fairchild Building
Dept. Structural Biology, Stanford University School of Medicine
Tel. 650-7250754    Fax. 650-7238464

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