[Towhee-users] Geometry of large organic molecules in bulk phase

[Tandia, A. <Ta...@Co...>]

Dear USERS,

I would like to compute the optimized geometry of a large organic
molecule in the bulk phase. I would like to use an initial box with
randomly distributed molecules and use a CBMC. My molecule has two
torsion angles. Can anyone who had done this type of calculation before
help me with initial input file and force field file that I can started
with.
I have of course used towhee before for inorganic materials only.
Thank you in advance for your help.

Regards,

Adama

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Adama Tandia
Modeling & Simulation
Corning INC
www.corning.com
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