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

[Graham Smith]

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