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packmol

Packing optimization for molecular dynamics simulations

Packmol 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.

The 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.

The 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.

The package is compatible with input files of PDB, TINKER, XYZ and MOLDY formats.

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Package version:1.1.2.023
Architecture:src
Distribution:Fedora
Filename:packmol-1.1.2.023-1.fc17.src.rpm

Browse inside packmol-1.1.2.023-1.fc17.src.rpm

1.29 KB2014-11-27HEADER  view  60 mirrors
100.54 KB2014-11-27packmol-1.1.2.023.tar.gz
1.44 KB2014-11-27packmol-CMakeLists.txt  view
2.17 KB2014-11-27packmol.spec  view

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