A comment on the reweighting method for accelerated molecular dynamics simulations
Accelerated molecular dynamics (aMD) is a popular method for biomolecular simulations.
The estimator to recover the true free energy profile, termed “reweighting”, constitutes a
critical part of aMD. Recently the second order cumulant expansion has been recommended
as an improved reweighting method. Here we examine the validity of this reweighting
method and provide an insight into the need for selecting appropriate boost potentials.
The estimator to recover the true free energy profile, termed “reweighting”, constitutes a
critical part of aMD. Recently the second order cumulant expansion has been recommended
as an improved reweighting method. Here we examine the validity of this reweighting
method and provide an insight into the need for selecting appropriate boost potentials.
Accelerated molecular dynamics (aMD) is a popular method for biomolecular simulations. The estimator to recover the true free energy profile, termed “reweighting”, constitutes a critical part of aMD. Recently the second order cumulant expansion has been recommended as an improved reweighting method. Here we examine the validity of this reweighting method and provide an insight into the need for selecting appropriate boost potentials.
ACS Publications以上显示的是最相近的搜索结果。 查看全部搜索结果