Hello all,
I am just wondering if there is any possibility to calculate
only inter-molecular radial distribution function using AmberTools12
i.e. not taking in account atoms distances which are within the given
molecules
(elements with covalent bond connectivity) but only distances between atoms
belonging to different molecules.
If not, I would suggest to include this possibility in some future
AmberTools version,
as it might be very valuable feature in applications where the study of
molecular distribution
within the given system (depending on different adjustable parameters) is
the important
information/characteristic. In case of small molecules it is not a big
problem as one can represent
such molecule with one specific atom, but in case of bigger molecules
(moreover flexible like
some chains) such trick might be insufficient.
Thanks for eventual comments/suggestions !
Best wishes,
Marek
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Received on Fri Nov 23 2012 - 06:00:03 PST
