TY - JOUR

T1 - On the convergence of multi-scale free energy simulations

AU - König, Gerhard

AU - Brooks, Bernard R.

AU - Thiel, Walter

AU - York, Darrin M.

PY - 2018/9/22

Y1 - 2018/9/22

N2 - In this work, we employ simple model systems to evaluate the relative performance of two of the most important free energy methods: The Zwanzig equation (also known as ‘Free energy perturbation’) and Bennett’s acceptance ratio method (BAR). Although our examples should be transferable to other kinds of free energy simulations, we focus on applications of multi-scale free energy simulations. Such calculations are especially complex, since they connect two different levels of theory with very different requirements in terms of speed, accuracy, sampling and parallelisability. We try to reconcile all those different factors by developing some simple criteria to guide the early stages of the development of a free energy protocol. This is accomplished by quantifying how many (Formula presented.) intermediate steps and how many potential energy evaluations are necessary in order to reach a certain level of convergence.

AB - In this work, we employ simple model systems to evaluate the relative performance of two of the most important free energy methods: The Zwanzig equation (also known as ‘Free energy perturbation’) and Bennett’s acceptance ratio method (BAR). Although our examples should be transferable to other kinds of free energy simulations, we focus on applications of multi-scale free energy simulations. Such calculations are especially complex, since they connect two different levels of theory with very different requirements in terms of speed, accuracy, sampling and parallelisability. We try to reconcile all those different factors by developing some simple criteria to guide the early stages of the development of a free energy protocol. This is accomplished by quantifying how many (Formula presented.) intermediate steps and how many potential energy evaluations are necessary in order to reach a certain level of convergence.

KW - convergence properties

KW - Free energy protocol design

KW - multi-scale simulations

UR - http://www.scopus.com/inward/record.url?scp=85047791246&partnerID=8YFLogxK

U2 - 10.1080/08927022.2018.1475741

DO - 10.1080/08927022.2018.1475741

M3 - Article

AN - SCOPUS:85047791246

SN - 0892-7022

VL - 44

SP - 1062

EP - 1081

JO - Molecular Simulation

JF - Molecular Simulation

IS - 13-14

ER -