Пакунок: apbs (3.4.1-5)

[ Source: 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.

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

Інші пакунки пов'язані з 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

  Реалізації основних підпрограм лінійної алгебри (колективна бібліотека)

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

  Бібліотека GNU C: спільні бібліотеки
  also a virtual package provided by 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)

  Підтримувальна бібліотека 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)

  Стандартна бібліотека C++ GNU, версії 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

Завантажити apbs

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