Subject: Zn MM parameters

From: Rino Ragno <[email-masked]>
Date: Wed, 24 Jul 1996 11:26:45 -0500 (CDT)

Dear CCL'ers:

I am looking for zinc (Zn++) molecular mechanic parameters.

Does anybody developed zinc parameters to use in macromodel?

All the replies will be summarized.

Thank to every one is going to answer.

RR
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||  Dr. Rino Ragno                            E-mail: [email-masked]   ||
||  Institute for Biomedical Computing            or: [email-masked]     ||
||  Center for Molecular Design               Phone : 314-362-2273           ||
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||  U. S. A.                                                                 ||
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From [email-masked] Jul 27 11:20:04 1996
Date: Wed, 10 Jul 1996 16:51:24 +0200
From: [email-masked]
To: [email-masked]
Subject: Mopac ts
Status: RO
Content-Length: 416

I would try moving the starting structures closer together, so that the
reactants "look" more like a ts.  The c-c bond length in the ts is (at a guess)
on the order of 1.8 - 2.0 A -- try 2.2 - 2.4 A.

You may also have to simply guess the ts structure, and then refine using TS,
NLLSQ, etc.  it will be _crucial_ in this case that you do the IRC calculations
to assure you have a ts for the desired reaction.

sb

From [email-masked] Jul 27 11:11:41 1996
Date: Tue, 9 Jul 1996 16:45:36 -0400 (EDT)
From: Stanislaw Oldziej <[email-masked]>
To: [email-masked]
Subject: Transition state:
Status: RO
Content-Length: 1792

Hi,

1. You should remember that order of atoms in substrate compex and in 
products should be identical. If you see in substrate atom 2 it is 
hydrogen in products it is carbon ect. 

2. Why you using UHF ?

With best regards

Stanislaw Oldziej

From [email-masked] Jul 27 11:12:46 1996
Date: Tue, 9 Jul 1996 17:30:25 -0400
From: Bill Laidig <[email-masked]>
To: "Park, Tae-Yun" <[email-masked]>
Subject: Re: CCL:M:Transition state search using MOPAC.

Tae-Yun,

I would do this calculation as follows since I do not know what the TS will
look like in advance. I would optimize the geometry of the product ion
first. Next, I would do a series of constrained minimizations in which the
CH3-C2H4+ r(C-C) was systematically stretched (i.e. the first calculation has
r(C-C) at the equilibrium distance (re), next fixed at re+0.1, next fixed at
re+0.2... After a maximum along the stretching coordinate was located, I
would next use this geometry unconstrained in a TS calculation. Bill

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