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
