On Mon, Feb 23, 2015, Ibrahim Said wrote:
> I am building a unit composed of a protein, detergent and water box. The
> detergent and water box have been built with packmol program.
This is probably not enough: you need to get intial coordinates for all three
components (water, detergent and protein). I'm not sure if packmol can do
this or not, but it's worth a check, since Amber's LEaP program is not very
well suited for this sort of modeling task.
....dac
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Received on Tue Feb 24 2015 - 15:00:05 PST
