[gmx-developers] Re: any unsolved bugs left? (hole-making)

Graham Smith smithgr at cancer.org.uk
Tue Oct 14 12:46:26 CEST 2003


Hi Erik 

Kewl. As you will have gathered, I'm just keen not to have to keep
maintaining it myself! It sounds like it's not worth explicitly
porting to 3.1.5/3.2, and will quite likely be made obsolete by the
soft-core MD/minimization in 4.0. Maybe when 4.0 is nearly ready you
can ask me (or Peter T or someone in the Sansom grp) for a test input
pdb that contains the kind of overlapped configuration of
protein/lipid that we currently use the hole program to fix.

Cheers 

Graham

> > This is about the code for making a hole in a lipid bilayer that I

> 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  
> [ ... ]
> [ in v 4.0 ] the energy  
> minimization is WAY better, and it will be possible to switch between  
> softcore/energy minimization/normal runs 


########################################################################

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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