karthikeyan
Hi
I am giving restraints to my molecules like Distance_Restrain (C1 C2, #ideal_dist, # actual dist, # tolerance, #@ weight) means. I dont know from where should i have pick that actual distance ...? Really i will ask silly question ever like this.
johnsoevans
The #actual_dist is something that's reported at the end of the refinement. You restrain distances to be #ideal_dist. The restraints then feed in, along with the data, to the least squares refinement. Restraints won't be obeyed precisely (unless the weighting is very high) so the macro reports back actual distances for you to compare with the ideal ones.