Section: New Results

Automatic parameterization for the Universal Force Field

Participants : Svetlana Artemova, Leonard Jaillet, Stephane Redon.

We have continued working on the integration of the Universal Force Field in SAMSON. This force field is a classical non-reactive force field that has parameterizations for all atoms of the periodic table with atomic number lower than 103. Our implementation of this force field includes a new automatic perception scheme for molecular systems that is specifically-tailored for UFF, as well as several corrections and refinements that have been lately proposed in the literature. We have tested this implementation on more benchmarks and improved its computational performance. Additionally, we have compared our implementation to that of the OpenBabel toolbox. As a result, our self-contained implementation was integrated in a new module for SAMSON and is now available on SAMSON-Connect website (see Figure 10 ). The paper describing the obtained results will appear in the Journal of Computational Chemistry.

Figure 10. A molecule being interactively manipulated in SAMSON thanks to the UFF module. The interface of the UFF module allows to setup UFF. The upper part of the interface proposes options to manually adjust the perception of the molecular system. The middle part proposes the UFF options. The lower part prints out each energy contribution with the resulting total energy.