Dear Alastair,
This reference:-
http://dx.doi.org/10.1107/S0907444903004219
seems related to your email input below.
I would be grateful though to be guided with a couple of references from you on
the topics you raise.
Thankyou in anticipation,
Best wishes,
John
Prof John R Helliwell DSc FInstP
A related question on this topic: calculated density curves drop off at
different rates even for isoelectronic ions/water. Thus the neighborhood
of a mismodeled peak in the error map would be expected to show
detectable, non-random, spatial dependence. On the other hand the
neighborhood of a w
Hi Ed,
WHAT_CHECK checks water that may be ions and also checks the identity of ions
already built. The check my metal server is also very good for final validation
of ions.
Cheers,
Robbie
Sent from my Windows Phone
Van: Edward A. Berry
Verzonden: 9-11-2013 7:
Dear Ed,
I imagine this reference:-
http://dx.doi.org/10.1021/ja908703c
Will be of interest.
Best wishes,
John
Prof John R Helliwell DSc FInstP CPhys FRSC CChem F Soc Biol.
Chair School of Chemistry, University of Manchester, Athena Swan Team.
http://www.chemistry.manchester.ac.uk/aboutus/athena/i
