The Structure of Adamantane Clusters: Atomistic vs. Coarse-Grained Predictions From Global Optimization
نویسندگان
چکیده
منابع مشابه
Reconstruction of atomistic details from coarse-grained structures
We present an algorithm to reconstruct atomistic structures from their corresponding coarse-grained (CG) representations and its implementation into the freely available molecular dynamics (MD) program package GROMACS. The central part of the algorithm is a simulated annealing MD simulation in which the CG and atomistic structures are coupled via restraints. A number of examples demonstrate the...
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ژورنال
عنوان ژورنال: Frontiers in Chemistry
سال: 2019
ISSN: 2296-2646
DOI: 10.3389/fchem.2019.00573