Hi,
Thanks David. I do notice this command. However, the manual seems to state
that PBC is not implemented with this data. Is there any command which set
a specific PBC dimension?
Regards,
Simon
在 2018年8月6日週一 20:00，David A Case <david.case.rutgers.edu> 寫道：
> 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 - 05:30:05 PDT
