[gmx-users] mdrun_hole

Jose D Faraldo-Gomez jdfg_gmx at hotmail.com
Fri May 31 13:22:18 CEST 2002

>>If the problem is the interface with the protein, Graham Smith and
>>myself developed a methodology to optimise the lipid-protein contacts
>>in membrane protein simulations. The reference is
>>Eur Biophys J (2002)31:217?227
>>E-mail me (or Graham) if you want the source code (it works for
>>Gromacs 2 only).
>It's probably close to trivial to adapt for 3.0 in case you need it...
>There are only a couple of minor modifications to the library calls.

Unfortunately I am not very good at programming... and in fact I've never 
used gmx3 myself. I think Graham was planning to upgrade the source code, 
but I am not sure whether he's found time to do so.

But before deciding what to do and when, is there any interest in having 
this stuff as part of the gromacs distribution? Perhaps those who have used 
it could comment on whether it would be a useful thing to have or not.


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