On Mon, Aug 06, 2018, Simon Kit Sang Chu wrote:
>
> I have a dual topology file created by tleap for TI calculation. However,
> the box dimension in the pdb is not passed into the new dual topology. Is
> there a way add a specific box dimension?
>
> I tried solvatebox and setbox with 0A but the dimension is always off by a
> few A in a ~50A box.
Type "help set" in tleap. A sample line would be
set <unit> box {45.0 35.0 17.2}
Note that this syntax doesn't allow you to change the unit cell angles.
You can use the ChBox command for that (outside of tleap). Type
"ChBox" (with no arguments) on the command line for instructions.
...good luck...dac
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Received on Mon Aug 06 2018 - 05:30:03 PDT
