On Mon, Nov 28, 2016, Lara rajam wrote:
>
> I would like to make my simulation with a longest water box ( short width),
> is there any way to define a water box of desired 3D size apart from
> regular solvatebox options.
Create an empty box in tleap: use "set <unit> box ..." to establish the size,
but don't call solvatebox. Then use Amber's AddToBox to fill it with solvent.
The external program "packmol" can carry out very similar calculations.
....dac
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Received on Mon Nov 28 2016 - 12:00:03 PST
