On Nov 22, 2006, at 15:20, [EMAIL PROTECTED] wrote:
However, my structure is refining much better in Refmac, and
I'm looking for a way to make the cofactors ignore van der waals
interactions (with respect to each other) during refinement.
If you believe that the co-factors are both there at the same time,
as your last posting explains, why do you want to urn off VdW
interactions ?
They have to be there if the molecules are there and they should not
be turned off, because they exist.
I can see two explanations:
1. That the interpretation of the density os wrong and the two co-
factors do not co-exist
2. That the REFMAC VdW assumptions are wrong and thus push the co-
factors too far apart.
I think its worth investigating the above, but its not worth
investigating how to shut down these restraints.
I think that for good or for bad they are trying to tell you something.
Tassos
