From: Jose Borreguero (borreguero_at_gmail.com)
Date: Mon Jul 15 2013 - 16:19:31 CDT
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!
-Jose
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