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From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat Dec 19 2009 - 14:45:59 CST
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On Sat, Dec 19, 2009 at 1:16 PM, Balazs Jojart <jojartb_at_gmail.com> wrote:
> Dear All,
> I performed MD simulation of a membrane protein in membrane environment.
> My protein moves from the periodic box (which is normal I know), and I would
> like to wrap it in the unit cell, and to set the unit cell center on the
> protein com.
> I used the following commands:
> set center [atomselect top protein]
> pbc wrap -centersel $center -center com -compound res
>
> and I obtained the following error message:
> atomselect: cannot parse selection text: (atomselect42)
pbc wrap takes as argument a selection _text_, not a selection function.
try: -centersel protein
cheers,
axel.
>
> I made a mistake in the commands, or there is other issue?
> How can I make the wrapping?
> Any help will be appreciated!
> Thanks!
> Balazs
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com Institute for Computational Molecular Science College of Science and Technology Temple University, Philadelphia PA, USA.
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