Package: votca (2022.1-1)

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Homepage [www.votca.org]

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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).

Other Packages Related to votca

depends

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suggests

enhances

dep: libboost-program-options1.74.0 (>= 1.74.0)

program options library for C++
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb
dep: libgcc-s1 (>= 3.0)

GCC support library
dep: libgomp1 (>= 4.9)

GCC OpenMP (GOMP) support library
dep: libhdf5-103-1

HDF5 C runtime files - serial version
dep: libhdf5-cpp-103-1 (>= 1.10.8)

HDF5 - C++ runtime files - serial version
dep: libstdc++6 (>= 11)

GNU Standard C++ Library v3
dep: libvotca-2022 (>= 2022.1)

VOTCA molecular dynamics analysis - shared libraries
dep: votca-data (= 2022.1-1)

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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