The command works, and the very notion of a box implies periodic boundary
conditions. This command sets specific PBC lengths for the box.
On Mon, Aug 6, 2018 at 8:04 AM Simon Kit Sang Chu <simoncks1994.gmail.com>
wrote:
> 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 - 12:00:03 PDT
