AW: RE: Wrapping

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Sep 10 2012 - 02:27:54 CDT

Hi,

> -----Ursprüngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von Cruz-Chu Eduardo Roberto
> Gesendet: Samstag, 8. September 2012 21:15
> An: Buddhadev Maiti; namd-l_at_ks.uiuc.edu
> Betreff: namd-l: RE: Wrapping
>
> # wrap 100 times
> set i 0;
>
> while { $i < 100 } {
>   pbc wrap;
>   incr i;
>   puts "working on wrap number $i";
> }
>
> ________________________________________
> From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of
> Buddhadev Maiti [bmaiti_at_gsu.edu]
> Sent: Saturday, September 08, 2012 5:35 AM
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: Wrapping
>
> Dear NAMD Users,
>
> Some atoms must be wrapped multiple time to bring back to the original
> box from the periodic box. The command pbc/wrap/unwrap worked for

OMG since when?? One single wrap will bring the atom back to its position in
the box no matter how many boxes it is away.
What you maybe mean, is that you have to do the wrapping for all frames,
what would be done with "wrap -all".

Norman Geist

> single wrapping but not for multiple wrapping. Could you please give
> some idea about multiple wrapping specially for water molecules which
> are far away from the original box and it will be great help for me.
>
> Have a nice weekend,
> Thanks,
> Maiti

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