Subject: Re: CCL:Spartan 3.0 command

From: [email-masked] (Harry C. Johnson)
Date: Thu, 11 May 95 09:33:41 -0700

>>>>> "Ging" == Ging Lee 12-06-90 <[email-masked]> writes:

    Ging> Can someone please tell me how to go about simulating a
    Ging> thermodynamic annealling process using command available
    Ging> from Spartan 3.0 package.  The system I want to minimize is
    Ging> a twelve units polystyrene oligomer.  I have been using MM3
    Ging> force field available from the package, but I want to take
    Ging> it one step further.

I am not sure this is exactly what you want, but Spartan 4.0, the
latest version, has five different methods for performing
conformational analysis, including Monte Carlo and Genetic Algorithms,
both or which are suitable for large flexible molecules such as your
oligomer.  I have, in fact, applied both methods to a ten unit
polystyrene oligomer with good results.

The conformational analysis package will allow you to use any of
Spartan's three force fields, five semi-empirical methods including
PM3(tm) for transition metals though you probably don't need them, ab
initio if you have the compute resources, or even one of the
externally interfaced packages such as Gaussian, Mulliken, or MM3 (the
program, not just the force field).

If you have any further questions, feel free to let me know.
-Harry

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