From: Uno Maeorg (uno$##$chem.ut.ee)
Date: Sun Nov 21 1999 - 12:16:11 EST
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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