Re: [AMBER] Group defining heavy atoms

From: David A Case <>
Date: Wed, 21 Jan 2015 19:56:24 -0500

On Wed, Jan 21, 2015, Thomas Exner wrote:
> Just a short question: Is there an easy way for a group definition of
> all heavy atoms in a residue?

Can you use atommasks instead of groups?

:67&!.H= (or :67&!.H*) should select all atoms in residue 67 whose names
do not begin with the letter H. See section 19.1 of the Reference Manual.

Also note that you can use the "ambmask" command to help check or debug
atom expressions, to make sure that you are choosing exactly the atoms you
want. (That is, note the use of the word "should" in the previous paragraph.)


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Received on Wed Jan 21 2015 - 17:00:02 PST
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