[gmx-developers] Re: any unsolved bugs left?

[Erik Lindahl]

Hi Graham,

There are actually two releases in the pipeline; first we realized  
there needs to be a new "stable" release since it was about a year  
since the last one - this won't change the internal data structures  
significantly, so it will probably only require a recompile for the  
hole program.

Most of my 4.0 stuff is converging, so that one isn't too far off  
either, but it might be a bit unstable at first. There are a couple of  
new features we can incorporate for making holes; the energy  
minimization is WAY better, and it will be possible to switch between  
softcore/energy minimization/normal runs just by calling different  
routines in the program... I haven't started looking at the details of  
the holemaking code, though...

In summary: Yes, we definitely want it to be a part of the distribution  
:-)

Cheers,

Erik

On Monday, October 13, 2003, at 06:06 AM, Graham Smith wrote:

>
> This is about the code for making a hole in a lipid bilayer that I
> wrote for mdrun (extending Peter Tieleman's).  I was wondering if you
> are incorporating it into the next release, at least as one of the
> "experimental algorithms"?
>
> -Graham
>
> ####################################################################### 
> #
>
> Dr. Graham R. Smith,
> Biomolecular Modelling Laboratory,
> Cancer Research UK,
> 44 Lincoln's Inn Fields,
> London WC2A 3PX,
> U.K.
> Tel: +44-(0)20 7269 3348
> email: graham.smith at cancer.org.uk
> URL: http://www.bmm.icnet.uk/~smithgr
>
>
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