ELECTRIC
ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code.
ELECTRIC uses the MolSSI Driver Interface to perform electric field analysis of Tinker trajectories which use the AMOEBA forcefield. This currently works as a post-processing tool, meaning that you run simulations as normal using Tinker, then analyze the trajectories using MDI-enabled Tinker and this driver.
ELECTRIC is written by Jessica A. Nash and Taylor A. Barnes from The Molecular Sciences Software Institute, in collaboration with Prof. Valerie Vassier Welborn.
Using this tool, you can calculate the electric field along a bond or between atoms due to molecules or residues in the system.
This method has been reported in the following publications:
Computational optimization of electric fields for better catalysis design, Nature Catalysis
Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase, Journal of the American Chemical Society
Computational Optimization of Electric Fields for Improving Catalysis of a Designed Kemp Eliminase, ACS Catalysis
You can read about the underlying principles of this analysis in
Computational Design of Synthetic Enzymes, Chemical Reviews
ELECTRIC is now available as an open source software package. To get started, head to the installation instructions, see the usage, or try out the tutorial.