[gmx-users] Problem with running crystal simulation

Ben Tam btam125 at hotmail.co.uk
Mon Nov 23 19:59:01 CET 2015

Dear GROMACS user,
I have a problem here when I am trying to run a crystal simulation, this is the warning I am getting from the error file: 
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.         Box (3x3):            Box[    0]={         inf,         -nan,         -nan}            Box[    1]={        -inf,          inf,         -nan}            Box[    2]={        -nan,         -nan,          inf}         Can not fix pbc.
And it terminate the run as segmentation fault.
I was able to gmx grompp it without any error, also I was able to run minimisation but not md. Therefore can anyone tell me what's wrong with my simulation? I have no idea which file to attach so apologise for that.
Best regards,

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