pith. sign in

arxiv: 1511.00558 · v1 · pith:FNPKIGUZnew · submitted 2015-10-26 · ⚛️ physics.chem-ph · cond-mat.soft· physics.comp-ph

μ-tempered metadynamics: Artifact independent convergence times for wide hills

classification ⚛️ physics.chem-ph cond-mat.softphysics.comp-ph
keywords convergencemetadynamicsartifactstemperedartifactindependentmollificationpotential
0
0 comments X
read the original abstract

Recent analysis of well-tempered metadynamics (WTmetaD) showed that it converges without mollification artifacts in the bias potential. Here we explore how metadynamics heals mollification artifacts, how healing impacts convergence time, and whether alternative temperings may be used to improve efficiency. We introduce "$\mu$-tempered" metadynamics as a simple tempering scheme, inspired by a related mollified adaptive biasing potential (mABP), that results in artifact independent convergence of the free energy estimate. We use a toy model to examine the role of artifacts in WTmetaD and solvated alanine dipeptide to compare the well-tempered and $\mu$-tempered frameworks demonstrating fast convergence for hill widths as large as $60^{\circ}$ for $\mu$TmetaD.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.