The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation

A Das, HC Andersen - The Journal of chemical physics, 2009 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method, proposed by Izvekov and Voth [J. Phys.
Chem. B 109, 2469 (2005); Izvekov and Voth J. Chem. Phys. 123, 134105 (2005)], is a …

The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems

A Das, L Lu, HC Andersen, GA Voth - The Journal of Chemical Physics, 2012 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method uses simulation data for an atomistic model
of a system to construct a coarse-grained (CG) potential for a coarse-grained model of the …

The multiscale coarse-graining method. VIII. Multiresolution hierarchical basis functions and basis function selection in the construction of coarse-grained force fields

A Das, HC Andersen - The Journal of Chemical Physics, 2012 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method is a method for determining the effective
potential energy function for a coarse-grained (CG) model of a molecular system using data …

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

WG Noid, P Liu, Y Wang, JW Chu, GS Ayton… - The Journal of …, 2008 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method [S. Izvekov and GA Voth, J. Phys. Chem. B
109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to …

The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields

A Das, HC Andersen - The Journal of chemical physics, 2012 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method is a method for constructing a coarse-
grained (CG) model of a system using data obtained from molecular dynamics simulations of …

Multiscale coarse-graining and structural correlations: Connections to liquid-state theory

WG Noid, JW Chu, GS Ayton… - The Journal of Physical …, 2007 - ACS Publications
A statistical mechanical framework elucidates the significance of structural correlations
between coarse-grained (CG) sites in the multiscale coarse-graining (MS-CG) method …

The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

S Izvekov, PW Chung, BM Rice - The Journal of chemical physics, 2010 - pubs.aip.org
The ability of particle-based coarse-grain potentials, derived using the recently proposed
multiscale coarse-graining (MS-CG) methodology [S. Izvekov and GA Voth, J. Phys. Chem. B …

The multiscale coarse-graining method. V. Isothermal-isobaric ensemble

A Das, HC Andersen - The Journal of chemical physics, 2010 - pubs.aip.org
The multiscale coarse-graining (MS-CG) method is a method for determining the effective
potential energy function for a coarse-grained (CG) model of a system using the data …

The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

V Krishna, WG Noid, GA Voth - The Journal of chemical physics, 2009 - pubs.aip.org
This work develops a method for the construction of multiscale coarse-grained (MS-CG)
force fields at different temperatures based on available atomistic data at a given reference …

The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials

L Lu, GA Voth - The Journal of chemical physics, 2011 - pubs.aip.org
The potential of mean force (PMF) with respect to coarse-grained (CG) coordinates is often
calculated in order to study the molecular interactions in atomistic molecular dynamics (MD) …