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README.md

1Packmol
2=======
3
4Packmol - Creates Initial Configurations for Molecular Dynamics Simulations
5
6This page contains the version history of Packmol. You can download packmol from this page, but give preference to the official Packmol page, for which the link is provided here.
7
8What is Packmol
9---------------
10
11Packmol creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. The packing guarantees that short range repulsive interactions do not disrupt the simulations.
12
13The great variety of types of spatial constraints that can be attributed to the molecules, or atoms within the molecules, makes it easy to create ordered systems, such as lamellar, spherical or tubular lipid layers.
14
15The user must provide only the coordinates of one molecule of each type, the number of molecules of each type and the spatial constraints that each type of molecule must satisfy.
16
17The package is compatible with input files of PDB, TINKER, XYZ and MOLDY formats.
18
19See http://m3g.iqm.unicamp.br/packmol for more information.
20
21References
22----------
23
24Please always cite one of the following references in publications for which Packmol was useful:
25
26L Martinez, R Andrade, EG Birgin, JM Martinez, Packmol: A package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, 30, 2157-2164, 2009. (http://www3.interscience.wiley.com/journal/122210103/abstract)
27
28JM Martinez, L Martinez, Packing optimization for the automated generation of complex system's initial configurations for molecular dynamics and docking. Journal of Computational Chemistry, 24, 819-825, 2003.
29(http://www3.interscience.wiley.com/journal/104086246/abstract)
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