Anastassis Perrakis wrote:
On 10 Aug 2007, at 18:59, Pavel Afonine wrote:
Hi Mike,
the best is to do both in a loop:
for cycle in cycles:
- do real space refinement;
- do reciprocal space refinement
Well - thats what we all do - right ?
The real space refinement can be done either with the tools from
Chapman at al,
or interactively by the user or by (here I go again ... ) ARP/wARP or
Resolve etc etc.
In all cases we fit the model to the map ... only the tools differ.
I was not clear enough, sorry. By refinement I meant the
mini(maxi)mizer-driven optimization of a goal function w.r.t. model
parameters, and not atoms re-shuffling manually (looking at map) or
using a program.
Pavel.
