[Chimera-users] Residue selection

George Tzotzos gtzotzos at me.com
Thu Nov 14 07:56:23 PST 2013

Many thanks Mark,

Much appreciated


On Nov 14, 2013, at 12:44 PM, Mark Girvin <mark.girvin at einstein.yu.edu> wrote:

> I don't know why that doesn't work, but:
> select :WAT at O 
> seems to (if you only have the one water in your pdb file), as does:
> select :127.water at O  
> (which would presumably limit the selection to the one water molecule)
>  - Mark
> From: chimera-users-bounces at cgl.ucsf.edu [chimera-users-bounces at cgl.ucsf.edu] on behalf of George Tzotzos [gtzotzos at me.com]
> Sent: Thursday, November 14, 2013 8:08 AM
> To: chimera List
> Subject: [Chimera-users] Residue selection
> I'm attaching a pdb file of a protein ligand complex with a single conserve water molecule.  The pdb file was constructed with Antechamber Leap. The water molecule is numbered as residue 127. When I try to select using: select :127 nothing happens. Selection works with: select :WAT
> The problem is that I need to monitor the distance between :127 at O and a particular atom in the binding site of the protein during an MD trajectory.
> My question is if I'm doing something wrong with the residue selection.
> Many thanks in advance for your help
> Regards
> George
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