Dear Dale,
concerning the first part of your request you can use BUSTER and
include your water molecules in ncs restraints.
Here is the link for the wiki explaining that
http://www.globalphasing.com/buster/wiki/index.cgi?AutoBusterExample4chawaterNCS
HTH
All the best
David
Le 15 nov. 10 à 21:46, Dale Tronrud a écrit :
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
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