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Structure of Sufficient Quantum Coarse-Grainings

✍ Scribed by Milán Mosonyi; Dénes Petz

Book ID
106455850
Publisher
Springer
Year
2004
Tongue
English
Weight
132 KB
Volume
68
Category
Article
ISSN
0377-9017

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## Abstract 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 simula