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:
-------------------------------------------------------
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
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