VMD-L Mailing List

From: Michael LeVine (mlevine_at_wesleyan.edu)
Date: Thu Oct 13 2011 - 16:57:26 CDT

Exactly what I needed. Thanks to both of you!

Michael

On Thu, Oct 13, 2011 at 3:37 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
> On Thu, 2011-10-13 at 13:48 -0400, Michael LeVine wrote:
>> Hi all,
>>
>> I'm currently writing a script in which I need to select all the
>> residues which have AT LEAST one atom within a distance of a
>> designated protein. Using the following commands:
>>
>> set sel [atomselect top "resname X and within Y of Z"]
>
> please try:
>
> set sel [atomselect top "same residue as (resname X and within Y of Z)"]
>
>
> axel.
>
>> $sel set segname A
>>
>> This only sets the segname of the atoms within Y to A, rather than all
>> the residues that have an atom within Y to A. This is probably
>> obvious.
>>
>> Michael
>
> --
> Dr. Axel Kohlmeyer
> akohlmey_at_gmail.com http://goo.gl/1wk0
> College of Science and Technology,
> Institute for Computational Molecular Science,
> Temple University, Philadelphia PA, USA.
>
>