This repository contains scripts for running Drude polarizable simulations in OpenMM as part of the Drude SILCS workflow. Processes are automated for proteins and nucleic acids (DNA and RNA, with multiple chains supported).
Haley M. Michel
Virginia Tech Department of Biochemistry
hmichel@vt.edu
Justin A. Lemkul
Virginia Tech Department of Biochemistry
jalemkul@vt.edu
Alexander D. MacKerell, Jr.
University of Maryland, Baltimore Department of Pharmaceutical Sciences
alex@outerbanks.umaryland.edu