Section: New Results

IM-UFF: extending the Universal Force Field for interactive molecular modeling

Participants : Jaillet Leonard, Svetlana Artemova, Stephane Redon.

IM-UFF, the extension of UFF to interactive modeling was completed. It led to an analysis demonstrating that IM-UFF allows to obtain statistical measures that are normally only accessible to reactive force fields (cf. Figure 7). It resulted in the paper "IM-UFF: extending the Universal Force Field for interactive molecular modeling" published at the Journal of Molecular Graphics and Modelling [7]. IM-UFF will be proposed as a module available to all public in the 0.7.0 version of SAMSON that will be released soon.

Figure 7. The interaction between 10 methane molecules restrained in a fixed volume is simulated through Monte Carlo simulation (left). The radial distribution functions (RDF) obtained with Brenner (blue curves) are qualitatively the same as those obtained with IM-UFF (red curves), in case of a 500 K temperature setup (top) as well as a 7000 K temperature setup (bottom). It means that, it might be possible to use IM-UFF to obtain statistical measures that are normally only accessible to reactive force fields.