TURBOMOLE Users Forum
Forum General => Miscellaneous => Topic started by: hmsenn on August 04, 2007, 04:57:57 PM
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Dear all
I find Turbomole's UFF module very useful to preoptimize largish organic molecules (~300 atoms). However, the automatic atom-type assignments are not always correct, which can lead to locally heavily distorted geometries (e.g., pyramidalized atoms in aromatic ring systems).
So my question is if there is a way to set the atom types manually. Other things like bond orders or the connectivity can be adjusted in the ufftopology file. However, I haven't found a way to access the atom types.
Best wishes
Hans
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Hi Hans,
if you name the atoms in the coord file like the uff-types, uff will recognize them.
So if you have in the coord file something like:
0 0 0 c
and uff tells you that this is of c_3 type, then you can change it to, say, c_r by changing coord to:
0 0 0 c_r
or, better:
0 0 0 c r
because the other Turbomole modules will just ignore the 'r'.
Regards,
Uwe