Пакунок: packmol (1:20.14.3-1)
Links for packmol
Debian Resources:
Download Source Package packmol:
Maintainers:
External Resources:
- Homepage [m3g.iqm.unicamp.br]
Similar packages:
Initial configurations for Molecular Dynamics Simulations
Initial configurations for Molecular Dynamics Simulations by packing optimization.
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.
See http://m3g.iqm.unicamp.br/packmol for more information.
References
Please always cite one of the following references in publications for which Packmol was useful:
L 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)
JM 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. (http://www3.interscience.wiley.com/journal/104086246/abstract)
Інші пакунки пов'язані з packmol
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- dep: libc6 (>= 2.34) [not alpha, ia64, sh4]
- Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
- dep: libc6 (>= 2.37) [sh4]
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- dep: libc6.1 (>= 2.34) [alpha]
- Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6.1-udeb
- dep: libc6.1 (>= 2.37) [ia64]
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- dep: libgcc-s1 (>= 3.0) [amd64, i386, ppc64el, sparc64, x32]
- Допоміжна бібліотека GCC
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
- dep: libgcc-s1 (>= 4.2) [ia64]
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- dep: libgfortran5 (>= 10)
- Виконавча бібліотека для застосунків GNU Fortran
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- rec: tcl
- Tool Command Language (default version) - shell
Завантажити packmol
| Архітектура | Розмір пакунка | Розмір після встановлення | Файли |
|---|---|---|---|
| alpha (unofficial port) | 105.0 kB | 470.0 kB | [список файлів] |
| amd64 | 112.4 kB | 426.0 kB | [список файлів] |
| arm64 | 99.8 kB | 406.0 kB | [список файлів] |
| armel | 110.0 kB | 430.0 kB | [список файлів] |
| armhf | 105.7 kB | 334.0 kB | [список файлів] |
| hppa (unofficial port) | 109.9 kB | 402.0 kB | [список файлів] |
| i386 | 109.5 kB | 457.0 kB | [список файлів] |
| ia64 (unofficial port) | 139.5 kB | 679.0 kB | [список файлів] |
| m68k (unofficial port) | 80.3 kB | 381.0 kB | [список файлів] |
| mips64el | 100.7 kB | 474.0 kB | [список файлів] |
| ppc64 (unofficial port) | 108.2 kB | 471.0 kB | [список файлів] |
| ppc64el | 109.6 kB | 470.0 kB | [список файлів] |
| riscv64 | 119.1 kB | 374.0 kB | [список файлів] |
| s390x | 120.5 kB | 438.0 kB | [список файлів] |
| sh4 (unofficial port) | 125.0 kB | 405.0 kB | [список файлів] |
| sparc64 (unofficial port) | 104.6 kB | 1,176.0 kB | [список файлів] |
| x32 (unofficial port) | 107.0 kB | 409.0 kB | [список файлів] |