On Mon, Jan 23, 2017, Subashini .K wrote:
>
> How to increase simulation box size using tleap of amber tools 15?
I think we need more information about what it is you are trying to do.
You can for example, use the "set UNIT box { x y z }" command to make the
simulation box have what every dimensions you want. But this won't make any
change to the number of molecules in the box.
If you want more solvent around a solute, use "solvateBox UNIT TIP3PBOX buffer
0.8"; as you make buffer bigger, you will get bigger boxes that are filled
with TIP3P water.
...hope this helps...dac
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Received on Mon Jan 23 2017 - 19:00:02 PST
