Coder Social home page Coder Social logo

amorphousstructuregenerator's Introduction

Program : RandomCell

Description:

Code to generate randomised initial atomic configurations based on interatomic 
separation criteria. 

Compilation: $FORTRAN_COMPILER random_cell.f

-----------------------------------------------------------------------------------------------
Requires input file: random_cell_input.dat 

Each of the first three lines edit to your desired system, it can take up to 20 species.
Numbers of each type should be in the order of the names.

The next lines should have the cutoffs for the interatomic distances. This is read in in upper
triangular matrix format ie:

AA  AB  AC  AD ......
--  BB  BC  BD ......
--  --  CC  CD ......
--  --  --  DD ......
..  ..  ..  .. ......
..  ..  ..  .. ......

-- : Do not enter value.
So for the second species you start off with the cutoff with species of the same type, and do
not enter the value for cutoffs with the first species, and so on.

The last three lines contain the cell parameters.
-----------------------------------------------------------------------------------------------
OUTPUT

The program creates the files random.xyz and CONFIG, which are the coordinates of the random 
atoms in xyz and DL_POLY formats respictevly.

-----------------------------------------------------------------------------------------------

amorphousstructuregenerator's People

Watchers

 avatar  avatar

Forkers

vsujitreddy

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.