Uniconf: An alternative conformer generator with broad applicability

The Uniconf program aimed at conformational search/sampling in molecular clusters and isolated molecules with rotatable bonds has been developed. Unlike the other approaches, the spatial structural diversity of generated conformations is prioritized over targeting a semiempirical method or a force field minimum energy structures. The code is tested in generating of the gas-phase conformers for transition metal complexes, biologically active oligopeptides, and sodium ion microsolvated clusters. In one third of cases, either more or equally stable conformers compared to the previously found ones were generated. Energetically more diverse structures than available in the literature were obtained for practically all compounds.