[gmx-users] dynamic indexing
christoph.freudenberger at chemie.uni-ulm.de
Wed Apr 2 14:53:00 CEST 2003
Anton Feenstra wrote:
> Christoph Freudenberger wrote:
>> Is there a way to do that smarter?
> Yes, first build an index of resid's, each with a list of atoms
> that belong to that res. You'll need to do that only once, at
> the beginning. Later you can simply look op the resid
> and you get the list of atoms. You can use the gromacs 'blocks'
> structures for that, i.e. an array of indices (indexed by resid)
> that index into another, larger array, where all the atoms are.
AFAIR this is the way exclusions are stored,
so if the tool reads a tpr, I could use the exclusions table
to get the "residue lists" i need, right?
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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