Re: [ccp4bb] How to add a single water molecule

- Protein crystallography

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: How to add a single water molecule
From: rui ruisher {- at -} GMAIL {- dot -} COM
Date: 2009-12-03

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Subject: Re: How to add a single water molecule
From: Paul Emsley paul {- dot -} emsley {- at -} BIOCH {- dot -} OX {- dot -} AC {- dot -} UK
Date: 2009-12-03

Frederic VELLIEUX wrote:
> Hi Rui,
>
>
> Use the control key (pressed down) to translate the map and get the center point on top of your positive density (using the mouse at the same time, left button I think). Do not hold cntrl any more to rotate the map by 90 degrees. Cntrl again to move the map etc etc until the center point is right in the middle of the density.
>
> Then you use the menu, add atom, select Water, make sure you insert into your current molecule. One water atom added, done.
>

That is a fair enough way if you want to add one a single water (as per
the question). If you want to add several, I suggest the following

(add-key-binding "Add Water +" "W"
(lambda ()
(blob-under-pointer-to-screen-centre)
(place-typed-atom-at-pointer "Water")
(refine-active-residue)))

Then point at a water blob with the mouse and use Shift-W

Paul.

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: How to add a single water molecule
From: rui ruisher {- at -} GMAIL {- dot -} COM
Date: 2009-12-03

Next message:
Subject: How to reduce free-R factor
From: Pankaj Chauhan pankajimtech {- at -} GMAIL {- dot -} COM
Date: 2009-12-03