Re: [ccp4bb] using chooch

2021-08-05 Thread Sherrell, Darren Andrew
Cooper Date: Tuesday, July 20, 2021 at 7:26 AM To: "CCP4BB@JISCMAIL.AC.UK" Subject: Re: [ccp4bb] using chooch Or Bernard's: http://www.ruppweb.org/new_comp/anomalous_scattering.htm Sent from ProtonMail mobile Original Message On 20 Jul 2021, 12:45, Tim

Re: [ccp4bb] using chooch

2021-07-20 Thread Marcin Wojdyr
When I was looking into the calculation of f'/f'' last year I was told that data assembled by Chantler is more accurate than calculations based on Cromer-Liberman (used by most of MX programs). Chantler's data is available here:

Re: [ccp4bb] using chooch

2021-07-20 Thread Eleanor Dodson
Thank you all - excellent solutions and choice can stay unhappy.. On Tue, 20 Jul 2021 at 13:27, Jon Cooper < 488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote: > Or Bernard's: > > http://www.ruppweb.org/new_comp/anomalous_scattering.htm > > > Sent from ProtonMail mobile > > > >

Re: [ccp4bb] using chooch

2021-07-20 Thread Jon Cooper
Or Bernard's: http://www.ruppweb.org/new_comp/anomalous_scattering.htm Sent from ProtonMail mobile Original Message On 20 Jul 2021, 12:45, Tim Gruene wrote: > Dear Eleanor, not sure how to make Chooch happy, but maybe Ethan Merrit can > make you happy: there is his excellent

Re: [ccp4bb] using chooch

2021-07-20 Thread Tim Gruene
Dear Eleanor, not sure how to make Chooch happy, but maybe Ethan Merrit can make you happy: there is his excellent server for the anomalous signal for X-ray scattering at http://skuld.bmsc.washington.edu/scatter/ When you choose Br instead of Grr, you find

[ccp4bb] using chooch

2021-07-20 Thread Eleanor Dodson
Grr - stuck at home - what is f' and f' for Br??? All nicely tabulated on my desktop but not here.. So use chooch.. but it grumbles about file name null How can I make it happy? Any help gratefully received Eleanor eleanor@wombat cysbfull % chooch -e Br -e 0.92