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"pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial ..."
Mayk C. Ramos et al. (2021)
- Mayk C. Ramos, Patrick K. Quoika
, Vitor A. C. Horta, Douglas Mota Dias, Elan G. Costa, Jorge Luís Machado do Amaral, Luigi M. Ribeiro, Klaus R. Liedl
, Bruno A. C. Horta
:
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules. J. Chem. Inf. Model. 61(4): 1539-1544 (2021)
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