Zhong Ren wrote:
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Hi,
I found the message below asking whether RESOLUTION keyword is
affecting atmmap, but I found no answer. I copy that message
in 2004 to this list, because I need it badly. Can any
developer tell me how to set resolution if I want to calculate
atmmap from xyzin? Thanks.
Zhong
Hi!
Does sfall takes the RESOLUTION keyword into account when
generating maps
from xyzin in mode atmmap?
IIUC, the default "RESO" for a ATMMAP is 1.5A (giving the Shannon factor
the usual wiggle room).
If you want it higher than that you will have have to change the GRID
card (not RESO), something along the lines of
GRID r*a*3 r *b*4 r*c*3
r=resolution(in Angstroms)
(well, rounded up to 2n+1 values of course)
(If you want reflections lower than 1.5A, there is no issue of course)
Paul
