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
I used " setBox <unit> vdw " command in leap input
I don't see any expansion in the box side by visualizing in VMD. Will this
matters in simulation.
Thanks
Chinthaka
On Mon, Dec 17, 2012 at 7:53 AM, Jason Swails <jason.swails.gmail.com>wrote:
>
>
> On Dec 17, 2012, at 1:07 AM, Chinthaka Ratnaweera <cnr88.msstate.edu>
> wrote:
>
> > 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.
>
> HTH,
> Jason
> >
>
> --
> Jason M. Swails
> Quantum Theory Project
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Chinthaka Nadun Ratnaweera
Hand Lab Rm 1126
Mississippi State University
310 Presidents Circle
Starkville, MS 39762
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Received on Mon Dec 17 2012 - 15:30:04 PST
