[gmx-users] Error on Deform

[zhaolf at sjtu.edu.cn]

Hi, GMX-users,

I encountered a problem when i sheared a cubic box of liquid using "deform" option. I set the option like this, "deform = 0 0 0 0 0.0005 0", but mdrun did not work. Add the output error is:

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Program mdrun, VERSION 3.3
Source code file: ../../include/vec.h, line: 625

Fatal error:
Can not invert matrix, determinant is zero
-------------------------------------------------------

I have tried many other settings like the pressure coupling method, the box shape (to triclinic) etc., but failed. I'm eager for suggestions. Thanks in advance!

LF Zhao