P ACKMOL : A package for building initial configurations for…

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  • DOI 10.1002/jcc.21224
  • PMID https://pubmed.ncbi.nlm.nih.gov/19229944
  • OpenAlex ID W2003949305
  • Type Article
  • Language EN
  • Published 19 Feb 2009
  • Volume 30 (13)
  • Pages 2157–2164
  • Source Journal of Computational Chemistry
  • Publisher Wiley
  • FWCI 24.38
  • Countries 1
  • Institutions 2
  • Added 24 Jun 2016
  • Updated 25 Oct 2026
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P ACKMOL : A package for building initial configurations for molecular dynamics simulations

Article 2009 EN

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simulations are not disrupted by large van der Waals repulsive interactions, atoms from different molecules must keep safe pairwise distances. Obtaining such a molecular arrangement ca…

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24.38

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4 authors
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1 Leandro Martı́nez Corresponding Universidade Estadual de Campi… (BR)
2 Ricardo Andrade Universidade de São Paulo (BR)
3 Ernesto G. Birgin Universidade de São Paulo (BR)
4 José Mario Martínez Universidade Estadual de Campi… (BR)
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