On Mon, Dec 17, 2012, Chinthaka Ratnaweera wrote:
> Thanks for the idea. I didn't know about the setbox command before. But
> after running setBox command (without any other commands) I got somewhat
> larger box dimensions.
>
> My original box size in inpcrd file is 168.0124930 143.1571890 154.5810580
> Now it is 197.0260000 164.0260000 177.0260000
>
> > > Thanks, But I think I need the periodic boundary conditions for the
> > > simulation. Just adding ethanols will not create periodic box
> >
> > Look at the setBox command in tleap-- that will add a box around the
> > system without adding any atoms.
I think the command that may be more useful to you in not setBox, but "set"
itself:
set <unit> box { x y z }
This allows you to create an orthogonal box with dimensions that you choose
(presumably taken from the packmol inputs or outputs). It also sets the
proper box flags in the prmtop file, so is marginally easier than hand-editing
everything.
...dac
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Received on Tue Dec 18 2012 - 05:30:04 PST
