[gmx-users] dynamic indexing
christoph.freudenberger at chemie.uni-ulm.de
Tue Apr 1 12:22:00 CEST 2003
I'd like to do some sort of "dynamic indexing" in an analysis tool.
If the tool finds an atom to be within a given distance range
from another atom it should get the atom numbers of all the atoms
with the same resid to perform further calculations with them.
What I need is something like the "same resid as..." feature
I could write a loop that checks the resid for each atom in the
system, but that would be rather expensive.
Is there a way to do that smarter?
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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