[ghemical-users] Conformer Generation in ghemical

Tommi Hassinen thassine at messi.uku.fi
Thu Nov 2 03:57:57 EST 2006


the search tools at the moment are just for searching the conformer with 
smallest energy ; the found minimum energy conformation is saved and there 
is no other type of analysis done.

The code is at search.cpp file in libghemical. Right now I have no time 
myself to improve these search tools.



On Wed, 1 Nov 2006, Andrew D. Fant wrote:

> I have two related questions about ghemical and it's conformational search tools.
> 1) After the conformers are generated in a random or systemic search, is any
> sort of analysis applied to eliminate ones that are duplicates of other
> conformers?  Failing this, is it possible to generate a simulated annealing
> process in the molecular dynamics code?
> 2) Is there a way to generate an output file of the first n conformers in sdf or
> mol format, or as a set of files in some other format?
> Thanks.
> 	Andy

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