Hello, 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. Regards, Tommi 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