VMD-L Mailing List

From: surya narayanan chandrasekaran (sonofsunsurya_at_gmail.com)
Date: Fri Sep 20 2013 - 04:58:06 CDT

hi,
Probably i am messed up with both classical and quantum so i am posting in
both forums :(

I was trying to do ehrenfest dynamics for my molecule. I was really
confused the giving back quantum output to classical simulation. What need
to be feeded back the charges? I wanted to implement the excited state
behavior to the MD simulation. but i am doing CHARMM MD calculation where
the charges are not LIKE RESP charges. its differently optimized charges.
some of the theories lead me to do TD-SCF calculation in quantum and give
back what to classical?
any help in this regard will be helpful.

How can i introduce the charges or bond behavior in the middle of the
simulation. or should i carry step by step approach. well peoples are
complaining about the vibrational relaxation along the trajectory over long
time on inserting the quantum input. any discussion on this regards will
also be more helpful.

surya 

-- 
Suryanarayanan C
M.S Chemist