(708i) Using Minimal Biasing Methods in Plumed and Lammps | AIChE

(708i) Using Minimal Biasing Methods in Plumed and Lammps


White, A. - Presenter, University of Rochester
Minimal biasing methods are a class of methods which restrain one or
more collective variables to match a particular set-point. These
techniques can be used to create molecular dynamics trajectories
consistent with experimental data. This presentation will focus on the
experiment directed simulation (EDS) and metadynamics (EDM)
techniques. EDS allows biasing one or more collective variable to
match in a set-point expectation. EDM allows biasing a PMF of a
collective variable to match a target distribution (EDM). Specific
examples will be presented for biasing coordination number to improve
the structure of water in ab-initio molecular dynamics and matching a
2D density profile in a Lennard-Jones fluid. The EDS/EDM methods
result in a minimally biased simulation consistent with the target
values. That simulation can be used to study dynamic or static
properties with the now experimentally consistent force-field. This
presentation will utilize the Plumed free energy plugin, LAMMPS, and
open-source plugins developed by us.