Re: coordinate not the same between the input and frame 0

From: Kwee Hong (joyssstan0202_at_gmail.com)
Date: Tue Oct 26 2010 - 05:06:22 CDT

Well, I've understood why is it so. So please just ignore this post.

Cheers,
Joyce

On Tue, Oct 26, 2010 at 4:27 PM, Kwee Hong <joyssstan0202_at_gmail.com> wrote:

> Hi.
>
> I'm wondering why the coordinate of my system (frame 0) at the production
> stage is not the same as the .coor file produced at the equilibration stage
> though I've fed it as the coordinates input in the production configuration
> file?
>
> *structure ionized.psf
> coordinates ionized.pdb
> seed 6983361
>
> set inputname wb_eq
>
> set rs 0
> if {$rs==1} {
> binCoordinates $inputname.restart.coor
> #binVelocities $inputname.restart.vel ;# remove the "temperature"
> entry if you use this!
> extendedSystem $inputname.restart.xsc
> }
> # Continuing a job but not from restart files
> if {$rs==0} {
> binCoordinates $inputname.coor
> binVelocities $inputname.vel
> extendedSystem $inputname.xsc
> } *
>
> And where can I get a tutorial which mentioned how to set up the production
> congi file?
>
> Thanks.
>
> Regards,
> Joyce
>

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