AMBER Archive (2003)

Subject: Re: Algorithm for the motion equations?

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Fri Mar 14 2003 - 07:11:07 CST

Hi,
>
> I'm presently working with AMBER6, performing some Molecular Dynamics runs!
> I have not found any reference to the algorithm used to integrate equations of motion, in the AMBER6 manual, or in any other place (yet).

...it's the so called leap-frog verlet algorithm.
For easy-to-read sample code, try
http://www.mpikg-golm.mpg.de/th/physik/allen_tildesley/al_tild.html
and follow the links.
In addition, you could feed your favorite search engine combinations
of 'verlet' and 'frog', 'velocity', 'position', 'symplectic',........
and see where that gets you (quite far, if you want).
hope it helps,
regards
Andreas 

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