From: Gianluca Interlandi (gianluca_at_bioc.unizh.ch)
Date: Fri Jun 18 2004 - 18:16:35 CDT
Have you already tried with
wrapAll on
Best,
Gianluca
On Fri, 18 Jun 2004, Jerry Ebalunode wrote:
> Hi all,
> Are there any methods available within namd or some other auxillary program to
> recenter your protein back into the waterbox. I have a protein of 750
> residues that tends to move outside the waterbox after 2 ns of md simulation
> using the NPT ensemble. The waterbox is already large enough with total
> system size 90 k atoms and 26421 water molecules. Is there a reasonable way
> to center the protein back in the box so I could contibue my simulation.
>
-----------------------------------------------------
Gianluca Interlandi gianluca_at_bioc.unizh.ch
+41 (0) 1 635 55 93
+41 (0)79 655 73 35
http://biocroma.unizh.ch/gianluca/
PhD-Student of the Department of Biochemistry
at the University of Zurich Irchel, Switzerland
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