: Montag, 22. November 2021 22:09
An: CCP4BB@JISCMAIL.AC.UK
Betreff: Re: [ccp4bb] AW: [ccp4bb] COOT RSR
What's the difference between a dummy water and a real one?
Paul
On 22/11/2021 14:34, Schreuder, Herman /DE wrote:
Dear Paul,
I agree with Oliver and Norbert, in the early phases of refin
Dear Paul,
with "dummy water" I refer to a water molecule, which I place at the center of
a (usually positive) difference electron density peak to be able to measure the
distances to the environment and decide, what the density actually might be. I
do that quite often. It could also be any othe
ftrag von
*Norbert Straeter
*Gesendet:* Sonntag, 21. November 2021 12:24
*An:* CCP4BB@JISCMAIL.AC.UK
*Betreff:* Re: [ccp4bb] COOT RSR
Dear Paul,
I agree to Oliver. In situations where you want to fit a "dummy water"
to a difference density peak (to determine distances to the
environm
. However, it would be much more
convenient if the repulsions with water molecules would not be taken into
account.
Thank you,
Herman
Von: CCP4 bulletin board Im Auftrag von Norbert Straeter
Gesendet: Sonntag, 21. November 2021 12:24
An: CCP4BB@JISCMAIL.AC.UK
Betreff: Re: [ccp4bb] COOT RSR
Dear
Dear Paul,
I agree to Oliver. In situations where you want to fit a "dummy water" to a
difference density peak (to determine distances to the environment) or try the
fit of solvent molecules to yet unexplained density, it would be nice to first
obtain an optimal fit and next think about the env
ere extensive rebuilding is required.
Best regards
Oliver
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Paul Emsley
[pems...@mrc-lmb.cam.ac.uk]
Sent: 20 November 2021 11:37
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] COOT RSR
On 20/11/2021 09
_
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Paul Emsley
[pems...@mrc-lmb.cam.ac.uk]
Sent: 20 November 2021 11:37
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] COOT RSR
On 20/11/2021 09:42, Matthew Snee wrote:
I had a bit of trouble getting used to the new COOT real space
On 20/11/2021 09:42, Matthew Snee wrote:
I had a bit of trouble getting used to the new COOT real space
refine... it took me an embarrassingly long time to work out that
there is nothing wrong with the fitting/restraints..
You are not alone in finding Coot's RSR unintuitive (at least initia
Hi all
I had a bit of trouble getting used to the new COOT real space refine... it
took me an embarrassingly long time to work out that there is nothing wrong
with the fitting/restraints.. it just doesn't seem to allow clashes with parts
of the model that aren't in the selected RSR zone even wh
