Subject: Re: MM IR spectrum of solvated system @ 80 C

From: A J Turner <[email-masked]>
Date: Sun, 30 Jun 1996 08:24:30 +0100 (BST)

Hi!

I need to generate the ir spectrum for a TIP3P solvated system at 80 C.  
I.E. a single point hessian at 0 K will not do the job!  Does any one 
know how to do this or have any good references for it as a technique, 
using dynamics (Verlet in Charmm if poss).

I am wondering if it is possible to generate a mean hessian matrix by 
taking the gradient vectors from a number of points in an equilibrium
trajectory and use these for either F.T. or, say, Powell hessian update 
to achieve a representative set of frequencies.

I also promise to summarise to ESP stuff in the next few days, as I will 
be local to the machine with all the stuff on it.

Thanks for any ideas

Alex

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|Alexander J Turner         [email-masked]                  |
|Post Graduate              |http://www.bath.ac.uk/~chpajt/home.html|
|School of Chemistry        |+144 1225 8262826 ext 5137             |
|University of Bath         |                                       |
|Bath, Avon, U.K.           |                                       |
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