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Development of Coarse-Grained Models for Polymers by Trajectory Matching.

ABSTRACT: Coarse-grained (CG) models allow for simulating the necessary time and length scales relevant to polymers. However, developing realistic force fields at the CG level is still a challenge because there is no guarantee that the CG model reproduces all the properties of the atomistic model. A recent promising method was proposed for small molecules using statistical trajectory matching. Here, we extend this method to the case of polymeric systems. As the quality of the final model crucially depends on the model design, we study and discuss the effect of the modeling choices on the structure and dynamics of bulk polymers before a quantitative comparison is made between CG methods on different properties and polymers.

SUBMITTER: Kempfer K

PROVIDER: S-EPMC6648800 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Development of Coarse-Grained Models for Polymers by Trajectory Matching.

Kempfer Kévin K Devémy Julien J Dequidt Alain A Couty Marc M Malfreyt Patrice P

ACS omega 20190328 3

Coarse-grained (CG) models allow for simulating the necessary time and length scales relevant to polymers. However, developing realistic force fields at the CG level is still a challenge because there is no guarantee that the CG model reproduces all the properties of the atomistic model. A recent promising method was proposed for small molecules using statistical trajectory matching. Here, we extend this method to the case of polymeric systems. As the quality of the final model crucially depends ...[more]

PMID: 31459746

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