The Virial of Angle Dependent Potentials in Molecular Dynamics Simulations

H. Bekker Department of Mathematics and Computing Science, University of Groningen, P.O.B. 800, NL-9700 AV, Groningen, Netherlands E-mail: [email protected]

P. Ahlström Laboratory of Biophysical Chemistry, University of Groningen, Nijenborgh 4, 9747 AG, Groningen, Netherlands; Department of Applied Physics, Chalmers University of Technology and University of Göteborg, S-4196 Göteborg, Sweden E-mail: [email protected]

Abstract

It is proved that the scalar virial of potentials that only depend on angles is zero. This is proved for nonperiodic boundary conditions as well as periodic boundary condition (PBC) systems. This theory is tested on an molecular dynamics simulation of butane with PBC.

Key Words:

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

The Virial of Angle Dependent Potentials in Molecular Dynamics Simulations

Information for

Open access

Opportunities

Help and information

The Virial of Angle Dependent Potentials in Molecular Dynamics Simulations

Abstract

Reprints and Corporate Permissions

Academic Permissions

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date

Your download is now in progress and you may close this window

Login or register to access this feature