VMD-L Mailing List

From: Balazs Jojart (jojartb_at_gmail.com)
Date: Sat Dec 19 2009 - 14:56:22 CST

Dear Axel,
Thank you very much, it works!
Cheers,
Balazs

Axel Kohlmeyer wrote:
> 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
>>
>>
>
>
>
>