https://github.com/kneth/mdreac

Molecular Dynamics simulation coupled with chemical reactions
https://github.com/kneth/mdreac

c chemical-reactions fortran molecular-dynamics

Last synced: about 2 months ago
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Molecular Dynamics simulation coupled with chemical reactions

• Host: GitHub
• URL: https://github.com/kneth/mdreac
• Owner: kneth
• License: gpl-2.0
• Created: 2012-07-17T18:30:37.000Z (over 12 years ago)
• Default Branch: master
• Last Pushed: 2020-08-23T20:29:37.000Z (over 4 years ago)
• Last Synced: 2024-10-12T01:24:48.539Z (2 months ago)
• Topics: c, chemical-reactions, fortran, molecular-dynamics
• Language: Fortran
• Size: 1.27 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
MDreac

======

Molecular Dynamics simulation coupled with chemical reactions.

In the directory `oldsrc` you find my original MDreac software package. I developed the package

during my graduate studies, and the algorithms and results are described in my Ph.D. thesis. It

is written in Fortran-77 (with a few common extensions), and it is possible to compile it using

GNU Fortran v8 or later.

A parallel version is included. It is done using PVM.

md2.c

-----

A newer - and simpler - version is located in the directory `src`. It is written in C and was

developed as part of a series of feature articles on multicore programming. It was published

by the Danish magazine Alt om DATA.

granular1d.c

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

Simulation of granular media (Knudsen gas) in one dimension.

Test: `granular1d -T 1.0 -t 1.0 -N 100 -n 1000 -d 0.8 -R 0.01 -e 1.0`

License

-------

The package is distributed under GNU General Public License v2. See the file LICENSE for more

information.