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项目作者： globulion

项目描述 ：
Coulomb Python Project (CLMB)
高级语言： Python
项目地址: git://github.com/globulion/clmb.git
创建时间： 2013-05-09T07:29:03Z
项目社区：https://github.com/globulion/clmb
开源协议：GNU Lesser General Public License v2.1
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clmb

Coulomb.py Project

The project was lauched in 2010 in Wrocław University of Science and Technology
in Wrocław, Poland.
The package is designed for quantum chemistry calculations
of electrostatic interaction energy between two molecular species.
Currently, the implemented methods are:

  • Electrostatic energy from distributed charges,
  • Electrostatic energy from distributed multipoles,
  • Electrostatic energy from density cube files,
  • Electrostatic energy from exact first-order expression for two interacting charge densities.

The auxiliary methods implemented are:

  • ESP - charges from fitting to the electrostatic potential,
  • CAMM - Cumulative Atomic Multipole Moments.
  • CABMM - Cumulative Atomic and Bond Moments

The tutorial is under preparation.

Installation

Installation prerequisites:

  • Python 2.6 or newer
  • NumPy module for Python
  • pp module for Python
  • PyQuante modified version
  • LibInt 1.1.4

To install the Coulomb package type the following commands:

  1. sudo python setup.py install