want to modify NDSolve--molecular dynamics with mathematica
- To: mathgroup at smc.vnet.net
- Subject: [mg26304] want to modify NDSolve--molecular dynamics with mathematica
- From: "Toshiyuki \(Toshi\) Meshii" <meshii at mech.fukui-u.ac.jp>
- Date: Sun, 10 Dec 2000 00:20:14 -0500 (EST)
- Sender: owner-wri-mathgroup at wolfram.com
Hello,
I was wondering whether I can apply NDSolve to molecular dynamics, on the
standpoint of periodical boundary condition.
The eqation I want to solve is the simple Newton equation (Let me simplify
the problem).
m D[x, {x,2}] == F
However, periodical boundary condition makes it difficult to apply NDSolve.
That is, once
0<x[t]<a0
is not satisfied (a0 is a constant), I have to move the atom so that this
condition is satisfied.
In concrete,
if x[t]<0 ---> x[t]=x[t]+a0
if x[t]>a0 ---> x[t]=x[t]-a0
and then restart to solve the equation.
Is there any way to realize this by directly applying NDSolve?
If not, how can I modify NDSolve?
-Toshi