Hello,
On Mon, May 9, 2011 at 8:00 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Hi everybody,
>
> I'm dealing with a modified trajectory file (have stripped HOHs from the
> original file). I need to generate a new topology file for my complex.
>
> I load my complex in tleap
>
> > COMPLEX = my_complex.pdb
>
Do you mean
COMPLEX = loadpdb my_complex.pdb
?
>
> Then I try to set a unit box using the box dimensions taken from the
> modified trajectory file (last line).
>
> I do a
>
> > set COMPLEX box 67.602 60.679 66.072
>
> and get
>
> set: Improper number of arguments!
> usage: set <container> <parameter> <object>
> or: set default <parameter> <value>
>
This means you can only have 1 value. Thus, the box dimensions must be an
array (I would guess). Try
set COMPLEX box {67.602 60.679 66.072}
HTH,
Jason
>
>
> I'd appreciate your suggestions on the correct syntax for setting the unit
> box.
>
> Many thanks in advance
>
> George
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon May 09 2011 - 11:30:03 PDT
