Пакет: apbs (3.4.1-5)

[ Источник: apbs  ]

Adaptive Poisson Boltzmann Solver

APBS is a software package for the numerical solution of the Poisson-Boltzmann equation (PBE), one of the most popular continuum models for describing electrostatic interactions between molecular solutes in salty, aqueous media. Continuum electrostatics plays an important role in several areas of biomolecular simulation, including:

  * simulation of diffusional processes to determine ligand-protein and
    protein-protein binding kinetics,
  * implicit solvent molecular dynamics of biomolecules ,
  * solvation and binding energy calculations to determine
    ligand-protein and protein-protein equilibrium binding constants
    and aid in rational drug design,
  * and biomolecular titration studies.

APBS was designed to efficiently evaluate electrostatic properties for such simulations for a wide range of length scales to enable the investigation of molecules with tens to millions of atoms.

This package contains the apbs program and utilities.

Теги: Область: Химия, Реализовано на: C, Пользовательский интерфейс: interface::commandline, role::program, Область: Утилита

Другие пакеты, относящиеся к apbs

• dep: apbs-data (= 3.4.1-5)

  data files for APBS (Adaptive Poisson Boltzmann Solver)

• dep: libamd2 (>= 1:4.5.2)

  approximate minimum degree ordering library for sparse matrices

• dep: libapbs3 (= 3.4.1-5)

  Adaptive Poisson Boltzmann Solver

• dep: libarpack2 (>= 2.1)

  Fortran77 subroutines to solve large scale eigenvalue problems

• dep: libblas3

  реализация алгоритмов линейной алгебры — библиотека

  или libblas.so.3

  виртуальный пакет, предоставляемый libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

  библиотека GNU C: динамически подключаемые библиотеки
  также виртуальный пакет, предоставляемый libc6-udeb

• dep: libcamd2 (>= 1:4.5.2)

  symmetric approximate minimum degree library for sparse matrices

• dep: libccolamd2 (>= 1:4.5.2)

  constrained column approximate library for sparse matrices

• dep: libcholmod3 (>= 1:4.5.2)

  sparse Cholesky factorization library for sparse matrices

• dep: libcolamd2 (>= 1:4.5.2)

  column approximate minimum degree ordering library for sparse matrices

• dep: libfetk1.9 (>= 3.4.1)

  FETK libraries for APBS (shared libraries)

• dep: libgomp1 (>= 4.2.1)

  вспомогательная библиотека GCC OpenMP (GOMP)

• dep: libjs-mathjax

  JavaScript display engine for LaTeX and MathML

• dep: libmaloc1 (>= 0.2-1)

  Object-oriented Abstraction Layer for C

• dep: libopenmpi3 (>= 4.1.4)

  high performance message passing library -- shared library

• dep: libspqr2 (>= 1:5.12.0+dfsg)

  sparse QR factorization library

• dep: libstdc++6 (>= 4.1.1)

  стандартная библиотека GNU C++ версии 3

• dep: libsuitesparseconfig5 (>= 1:5.0.0)

  configuration routines for all SuiteSparse modules

• dep: libsuperlu5 (>= 5.3.0+dfsg1)

  Direct solution of large, sparse systems of linear equations

• dep: libumfpack5 (>= 1:4.5.2)

  sparse LU factorization library

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Архитектура	Размер пакета	В установленном виде	Файлы
arm64	74,9 Кб	1 252,0 Кб	[список файлов]