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Re: Can we perform SIMULATED ANNEALING IN FIREFLY8???

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar Chopra,

no, it is impossible to perform simulated annealing with Firefly.
Simulated annealing technique is primary used in MM, MD, or QMMM
computations but is seldom used by pure QM programs.

For the systems of moderate size, one of the best way to achieve
global minimum is the use of chemical intuition combined with
the restricted sampling over several most likely structures.
Sometimes, it makes sense to perform an extended preliminary
sampling using a computationally cheap approach ranging from
semi-empirical calculations to HF or DFT with small basis sets.

Kind regards,
Alex Granovsky



On Thu Feb 7 '13 12:58pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I have read somewhere that the best way to get a global minimum for a molecule is to perform simulated Annealing. Can we perform it in FIREFLY8? Is there any other method which can be used to achieve global minimum, which is available in FIREFLY? Pardon me for the naive nature of my question.

>Regards,


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