Dear all,
I want to simulate a cnt being pulled out of a 9-cnts bundle.
I have generated the xyz file with the help of scikit nano and using airebo-m force field.
Each cnt has a molecule index in the read.file, so I can identify a group to pull out of the rest (in this case it will be molecule 5).
I want to recognize the com of the central cnt so to define a cylinder and apply a velocity in its edges.
Being com a global vector of length 3, I tried the following:
group inner molecule 5
compute inncom inner com
variable crdcom equal c_inncom[1]
print ${crdcom}
ERROR: Variable crdcom: Compute used in variable between runs is not current
Last command: ${crdcom
I have also tried to define a vector variable, and I get a different error.
variable crdcom vector c_inncom
ERROR on proc 0: Substitution for illegal variable crdcom
Can someone give a hint?
Thank you
Best Regards,
Marco