Section: New Results

Interactive modeling with the Universal Force Field

Participants : Leonard Jaillet, Svetlana Artemova, Stephane Redon.

In parallel with the classical Universal Force Field, we have continued working on an extension of this force field that we call Interactive Modeling UFF (IM-UFF). In classical UFF topologies and atoms' typizations are set in the initialization phase and remain fixed for the entire simulation. IM-UFF, on the contrary, allows soft transitions for both topologies and atoms' typizations. This new approach, thus, combines the possibility to significantly modify molecular structures (as with reactive force fields) with a broad diversity of supported systems thanks to the universality of UFF. Such an extension lets the user easily build and edit molecular systems interactively while being guided by physically-based inter-atomic forces. The validity of this extended version of UFF was tested on the same large set of benchmarks as those used to test classical UFF, and the results of both approaches were compared.