Re: Basic question about steered moledular dynamic(SMD) simulation

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Mon May 29 2006 - 00:36:34 CDT

The dummy atom moves v*t. The real atom moves according to the
potential U = k*(r.n - vt)^2 (n is the unit vector direction).

On May 29, 2006, at 12:49 AM, 吴洪明 wrote:

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> HI,all
> I have a basic question about SMD simulation.If I only tag one atom
> named "atom1"to be applied SMD force.The SMDvel is "v" ,and the SMD
> simulation time is "t",is this mean the "atom1" move distance is
> "v*t" or the
> SMD "dummy atom" move distance is "v*t"??
> - --
> office phone:84110036
> Bioinfomatics SYSU
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