Thank you all for the replies. My goal was to learn about practical ways to
achieve convergence during refinement even if the supplied model for the
density will never be able to model the density adequately. I may experiment
with refmac's ability to terminate refinement when a criteria has been
heers, tom
From: CCP4 bulletin board on behalf of Guillaume
Gaullier
Sent: Friday, January 19, 2024 9:58 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Automated refinement convergence
You don't often get email from guillaume.gaull...@kemi.uu.se. Learn why thi
, January 19, 2024 2:10:42 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Automated refinement convergence
I, too, love the smell of cooking (or cooked?) jobs in the morning.
Cheers
Nigel
---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National
I, too, love the smell of cooking (or cooked?) jobs in the morning.
Cheers
Nigel
---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Email : nwmoria...@lbl.gov
Web : CCI.LBL.gov
ORCID : orcid.org/00
Hey there Robert,
Refmac has a keyword called "kill" that I think is what you are looking
for. It is documented here:
https://www2.mrc-lmb.cam.ac.uk/groups/murshudov/content/refmac/refmac_keywords.html
You can specify a conditional exit based on R factor, etc. Or you can
just create a spec
at that point. A division by zero if I remembered correctly.
> -Original Message-
> From: CCP4 bulletin board On Behalf Of Robert
> Oeffner
> Sent: Thursday, January 18, 2024 12:05
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] Automated refinement convergence
>
&g
Hi,
I am wondering if authors of refinement programs would like to consider putting
on their users wish list the ability of refinement programs to automatically
terminate once the refinement has reached convergence. Various refinement
metrics such as R factors, CC or RMS values typically will r
