liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Design and Implementation of a General Molecular Dynamics Package
Linköping University, The Department of Physics, Chemistry and Biology.
Linköping University, The Department of Physics, Chemistry and Biology.
2006 (English)Independent thesis Basic level (professional degree), 20 points / 30 hpStudent thesis
Abstract [en]

There are many different codes available for making molecular dynamic simulation. Most of these are focused on high performance mainly. We have moved that focus towards modularity, flexibility and user friendliness. Our goal has been to design a software that is easy to use, can handle many different kind of simulations and is easily extendable to meet new requirements.

In the report we present you with the theory that is needed to understand the principles of a molecular dynamics simulation. The four different potentials we have used in the software are presented. Further we give a detailed description of the design and the different design choices we have made while constructing the software.

We show some examples of how the software can be used and discuss some aspects of the performance of the implementation. Finally we give our thoughts on the future of the software.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi , 2006. , 60 p.
Keyword [en]
MDSinecura, Molecular Dynamics, Computational Physics
National Category
Other Physics Topics
URN: urn:nbn:se:liu:diva-6053ISRN: LITH-IFM-EX--06/1584--SEOAI: diva2:21618
2006-03-24, Röntgen, Fysikhuset, Campus Valla, Linköpings Universitet, Linköping, 10:00
Available from: 2006-05-19 Created: 2006-05-19

Open Access in DiVA

fulltext(2109 kB)818 downloads
File information
File name FULLTEXT01.pdfFile size 2109 kBChecksum MD5
Type fulltextMimetype application/pdf

By organisation
The Department of Physics, Chemistry and Biology
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar
Total: 818 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 379 hits
ReferencesLink to record
Permanent link

Direct link