Hi users
how much does an MD simulation depend on the initial configuration of species?
I aim to build a simple aqueous solution containing some ions. Is it necessary to pack ions randomly? or any special arrangement would disappear through simulation?
This question is also associated with more other systems, in particular, those having interface interactions.
Sincerely
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Hi users
how much does an MD simulation depend on the initial configuration of
species?
it depends.
I aim to build a simple aqueous solution containing some ions. Is it
necessary to pack ions randomly? or any special arrangement would disappear
through simulation?
it depends.
This question is also associated with more other systems, in particular,
those having interface interactions.
there is no single answer to this. it depends on lots of different
factors: strength of interactions, concentration, system size,
temperature/pressure, density, size and structure of individual components
and so on.
this is a topic, where you should have a deep look into your MD text book
(or even better a statistical mechanics and thermodynamics text book) and
look up discussions about equilibration, ergodicity, statistical relevance
and alike. a discussion with your adviser cannot hurt either.
axel.