From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Jul 15 2013 - 16:25:22 CDT
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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