[Towhee-users] New to Towhee, want Water in CNT

[Prashant <pr...@pi...>]

Dear Towhee-Users:

I am just learning Towhee and want to put molecules/atoms in carbon
nanotubes by Configurational-Bias Monte Carlo.  I am trying to learn the
commands accepted in the towhee_input script.  Basically, the
'Walt2001_Nanotube' example is perfect except for I only want the water to
be inside the carbon nanotube, not outside.  What do you suggest I do?

Is it possible to artificially weight all positions outside the CNT to
suffer a high potential energy penalty?  While that seems like a somewhat
inelegant solution, I'd rather simply restrict the box to inside the carbon
nanotube, but I do not know how to make a box that isn't orthorhombic.
Thank you for any insight.

-- 
Prashant
prk17/Yoshis88