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PACKMOL: A package for building initial configurations for molecular dynamics simulations |
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| Authors: | L Martínez R Andrade E G Birgin J M Martínez |
| Institution: | 1. Department of Physical Chemistry, IQ‐UNICAMP, University of Campinas, Brazil;2. Department of Computer Science IME‐USP, University of S?o Paulo, Rua do Mat?o 1010, Cidade Universitária, 05508‐090 S?o Paulo SP, Brazil;3. Department of Applied Mathematics, IMECC‐UNICAMP, University of Campinas, CP 6065, 13081‐970 Campinas SP, Brazil |
| Abstract: | |
| Keywords: | initial configuration molecular dynamics packing large‐scale optimization Packmol |