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Author: Subject: Energy vs. R --> Energy vs. Time
qw098
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[*] posted on 2-11-2011 at 12:40
Energy vs. R --> Energy vs. Time

Hi Guys,

This is a Molecular mechanics/molecular dynamics question.

I have an energy vs R. graph and then I want to change this to an Energy vs. time graph. The reason for doing this is because I want to take the gradient of this energy vs. time function/graph so then I can find the force. Once the force is found I want to find the acceleration using F=ma

Finding the acceleration will allow me use the Verlet algorithm (http://www.ud.infn.it/~ercolessi/md/md/img50.gif) as I just have to plug the value for "a" in.

I was wondering HOW I could produce such an Energy vs. time graph so that I can find the force... which will help me get the accelertaion because F= -dV/dt where V is potential energy.

Any help would be greatly appreciated! Thanks!
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 Sciencemadness Discussion Board » Special Topics » Computational Models and Techniques » Energy vs. R --> Energy vs. Time   Go To Top