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Blending two PDB files to create solvate

Project Description

blendpdb
===============================================================================

blendpdb is a tool for mixing two different substance to make solvate such as 50%
Ethanol.

Install
-------------------------------------------------------------------------------
Use pip or easy_install like

pip install blendpdb

Usage
-------------------------------------------------------------------------------

Usage: blendpdb SUB_A SUB_B PERCENTAGE [options]

Blend PERCENTAGE (v/v) of SUB_B with SUB_A

Options:
-h, --help show this help message and exit
-c FILE, --config=FILE
load configure from FILE (Default '.blendrc')
-v, --verbose print informations
-n, --dry do not create blended PDB ('-v' will automatically be
set)
-o FILE, --output=FILE
output blended PDB into FILE (Default
<PERCENTAGE>p_<SUB_B>.pdb)

`blendrc`
-------------------------------------------------------------------------------
To add different substance, create `blendrc` file in the working directory like

WAT: # Name
longname: Water # Long name
density: 1 # Density (g/cm^3)
molecular_weight: 18.01 # Molecular Weight (g/mol)
pdb: water.pdb # PDB file indicate the substance
TFE: # Name
longname: 2,2,2-Trifluoroethanol # Long name
density: 1.393 # Density (g/cm^3)
molecular_weight: 100.04 # Molecular Weight (g/mol)
pdb: tfe.pdb # PDB file indicate the substance

blendpdb also try to load `.blendrc` file in your Home directory.

Release History

This version
History Node

0.1.2

History Node

0.1.1

Download Files

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Filename, Size & Hash SHA256 Hash Help File Type Python Version Upload Date
blendpdb-0.1.2.tar.gz
(104.3 kB) Copy SHA256 Hash SHA256
Source None Jun 8, 2013

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