From: Jose Borreguero (borreguero_at_gmail.com)
Date: Mon Jul 15 2013 - 16:35:08 CDT
You were right! Nothing like an extra hundred pair of eyes :)
Thank you.
On Mon, Jul 15, 2013 at 5:25 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
> On Mon, Jul 15, 2013 at 11:19 PM, Jose Borreguero <borreguero_at_gmail.com>
> wrote:
> > Dear NAMD users,
> >
> > I am having trouble setting up the periodic boundary conditions. My
> > configuration file contains the following lines:
> >
> > cellBasisVector1 37.54761 0.0 0.0
> > cellBasisVector2 -18.773805 -32.517184111 0.0 ;#(cos(240)*37.54761,
> > sin(240)*37.54761, 0)
> > cellBasisVector3 0.0 0.0 39.34200
> > cellOrigin 9.3869025 -16.258592055 19.671
> >
> > This is a non-orthogonal system. I placed the origin in the center of the
> > cell (cellBasisVector1+cellBasisVector2+cellBasisVector3)/2. NAMD outputs
> > with the following error:
> >
> > ERROR: Could not translate the value '9.3869025 -16.258592055 19.671'
> > ERROR: into a Vector for the option 'cellOrigin'
> >
> > I don't understand why this vector is not admissible as cellOrigin. Any
> help
> > is greatly appreciated!
>
> check your character sets. it looks like your '-' in -16.258... is not
> the real deal.
>
> axel.
>
>
> >
> > -Jose
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
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