[gmx-users] Error in mdrun: can't fix pbc

K.Bettinger at Dkfz-Heidelberg.de K.Bettinger at Dkfz-Heidelberg.de
Fri Mar 15 13:42:41 CET 2002

Hi all!

I try to simulate a peptide in a lipid-bilayer. After energy-minimization 
(steep) I want to run mdrun, but I always get the error: Can't fix pbc, only 
triclinic boxes with the x-axis orthogonal to the x-y-plane are accepted.

actually I choose pbc = xyz and with ngmx the box (I made it with genbox) looks 
quite normal. The box dimensions are: 6.413 6.445 7.5    90 90 90   

does anyone know what this error means or how it could arrise?

greetings karin

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