Пакет: apbs (3.4.1-5.1 и други)

[ Източник: 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.

Етикети: Field: Chemistry, Implemented in: C, User Interface: interface::commandline, role::program, Scope: Utility

Други пакети, свързани с apbs

• dep: apbs-data (= 3.4.1-5.1)

  data files for APBS (Adaptive Poisson Boltzmann Solver)

• dep: libamd3 (>= 1:7.0.1)

  approximate minimum degree ordering library for sparse matrices

• dep: libapbs3t64 (= 3.4.1-5.1+b3)

  Adaptive Poisson Boltzmann Solver

• dep: libarpack2t64 (>= 2.1)

  Fortran77 subroutines to solve large scale eigenvalue problems

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  или libblas.so.3

  виртуален пакет, предлаган от libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libcamd3 (>= 1:7.0.1)

  symmetric approximate minimum degree library for sparse matrices

• dep: libccolamd3 (>= 1:7.0.1)

  constrained column approximate library for sparse matrices

• dep: libcholmod5 (>= 1:7.3.1)

  sparse Cholesky factorization library for sparse matrices

• dep: libcolamd3 (>= 1:7.0.1)

  column approximate minimum degree ordering library for sparse matrices

• dep: libfetk1.9t64 (>= 3.4.1)

  FETK libraries for APBS (shared libraries)

• dep: libgomp1 (>= 4.2.1)

  GCC OpenMP (GOMP) support library

• dep: libjs-mathjax

  JavaScript display engine for LaTeX and MathML

• dep: libmaloc1 (>= 0.2-1)

  Object-oriented Abstraction Layer for C

• dep: libopenmpi3t64 (>= 4.1.6)

  high performance message passing library -- shared library

• dep: libspqr4 (>= 1:7.7.0+dfsg)

  sparse QR factorization library

• dep: libstdc++6 (>= 4.1.1)

  GNU Standard C++ Library v3

• dep: libsuitesparseconfig7 (>= 1:7.0.1)

  configuration routines for all SuiteSparse modules

• dep: libsuperlu6 (>= 6.0.1+dfsg1)

  Direct solution of large, sparse systems of linear equations

• dep: libumfpack6 (>= 1:7.0.1)

  sparse LU factorization library

Изтегляне на apbs

Изтегляне за всички налични архитектури

Архитектура	Версия	Големина на пакета	Големина след инсталиране	Файлове
ppc64el	3.4.1-5.1+b3	80,8 кБ	1 253,0 кБ	[списък на файловете]