Пакет: votca (2024.2-2)

[ Източник: votca  ]

Molecular dynamics analysis - coarse-graining and charge transport

Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA) is a modeling package for the analysis of molecular dynamics data, the development of systematic coarse-graining techniques, and methods used for simulating microscopic charge transport in disordered semiconductors.

Numerous molecular dynamics packages, including but not limited to GROMACS, ESPREesSo, and LAMPPS, can be used together with VOTCA.

This package contains user programs for the coarse-graining toolkit (CSG) and excitation transport toolkit (XTP).

Други пакети, свързани с votca

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  program options library for C++

• dep: libc6 (>= 2.38)

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• dep: libgcc-s1 (>= 3.0) [не riscv64]

  GCC support library

  dep: libgcc-s1 (>= 3.4) [riscv64]

• dep: libgomp1 (>= 4.9)

  GCC OpenMP (GOMP) support library

• dep: libhdf5-310 (>= 1.14.3)

  HDF5 C runtime files - serial version

• dep: libhdf5-cpp-310 (>= 1.14.4.3)

  HDF5 - C++ runtime files - serial version

• dep: libstdc++6 (>= 14)

  GNU Standard C++ Library v3

• dep: libvotca-2024 (>= 2024.2)

  VOTCA molecular dynamics analysis - shared libraries

• dep: votca-data (= 2024.2-2)

  VOTCA molecular dynamics analysis - basis sets and scripts

• rec: python3

  interactive high-level object-oriented language (default python3 version)

• sug: votca-tutorials

  VOTCA molecular dynamics analysis - tutorials

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