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

From: q=90=B4=E6=B4=AA=E6=98=8E?= (lsp04whm_at_zsu.edu.cn)
Date: Mon May 29 2006 - 03:54:12 CDT

Very thanks for your reply.
I have another small question.When do cv smd ,it output the "the center of
mass of the restrained atoms,and the current force applied to the center of
mass".Is the "current force " the "resultant force" or the "SMD spring"
force applied to the mass of center ???

在 星期一 29 五月 2006 13:36,JC Gumbart 写道:
> 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:
> > -----BEGIN PGP SIGNED MESSAGE-----
> > Hash: SHA1
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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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-- 
office phone:84110036
Bioinfomatics SYSU

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