qw098 - 2-11-2011 at 12:40
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!