Re: ORGLIST: Molecular mechanicks

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From: Christopher Paul Borella (cborella$##$ic.sunysb.edu)
Date: Sun Nov 21 1999 - 13:40:25 EST

You might want to try programs such as sybyl from tripos. I know it works
for hetro atoms like N and O, I believe it will do everything except
transition metals. You could also try Spartan, It does handle transition
metals, but I am not sure how good the calculations are since I haven't
used it in quite a long time.
Hope that helps.

-chris

On Sun, 21 Nov 1999, Uno Maeorg wrote:

>
> Dear colleagues,
>
> I just started to make some molecular mechanicks calculations of
> acetylenes with TINKER program and didn't go "very far". The
> program is perfect but unfortunately there is possible to calculate
> only simple aliphatic acetylenes and acetylenic alcohols. When we tried
> to do this with some more complex compound with heteroatoms like N, Hal,
> Si and S, then it tells that there is no parameters (torsional, angel
> bending and even streching).
>
> Could somebody tell me source for MM3 parameters of SP carbon (4. molecule
> type in MM3) or some really working program what is making the
> parametrisation himself. Have you tried this.
>
> Best regards
>
> Dr, Uno Maeorg
>
>
> Uno Maeorg ! e-mail :
> uno$##$chem.ut.ee
> University of Tartu, Institute of Organic Chemistry! phone : +(3727)375243
> 2 Jakobi St, Tartu 50090, Estonia ! fax : +(3727)375243
>
>
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>
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> List coordinator: Joao Aires de Sousa (jas$##$mail.fct.unl.pt)
>

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