Well - I usually use the COOT ncs map generation first.
You place waters into good peaks in the 3 fold averaged map -say it is A
B C - check that there are reasonable peaks in the other rotated maps -
then once the waters are generated for A, fit those coordinates A to B
and save them, then A to C and save.
Youneed to change the water chain ID for the B set and C set ..
Eleanor
from the On 11/15/2010 08:46 PM, Dale Tronrud wrote:
Hi
I'm refining my first structure with a significant amount
of ncs and am not looking forward to my usual, manual, editing
of the water model. Could someone point me in the direction of
a program that will encourage my water to obey the ncs?
What I have in mind is to, first, find each cluster of water
molecules related by the ncs. Then if some threshold is not
reached, say only 1/3rd of the sites are occupied for a
particular cluster, kill that cluster. If more than some
threshold are occupied but less than 100%, fill in the missing
water molecules.
I would also like to reset the waters in each cluster to
the average location.
Has someone already written something along these lines?
If so, I would rather not duplicate their effort.
Thanks in advance,
Dale Tronrud
