On Mon, Sep 19, 2011, jun kit wrote:
> But now I did have all the crystal lattice parameters and space group,
> still solve it using first step?
>
>
> You should run antechamber on single, individual, relatively small,
> closed-shell organic molecules. So item 1 below sounds closest, given that we
> don't know what is in each unit cell.
I don't understand what you mean by "solve it". Force fields are
(typically) generated on gas-phase individual molecules, then those
molecules are assembled into a crystal (or a liquid) to carry out the
simulation. Of course, this may not be enough, and you may need to tweak
the force field based on initial crystal simulations.
...dac
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Received on Mon Sep 19 2011 - 19:30:03 PDT
