13 Jul
2010
13 Jul
'10
11:48 a.m.
Hi Joe,
the .cif file created by "phenix.elbow modified.pdb" were all accepted by phenix.refine, however the two molecules were still driven away from each other =(
The main way of controlling nonbonded interactions (the only forces that will drive molecules away from each other) is the "altloc" identifier in column 17. The rules are: blank pushes blank X pushes blank Y pushes blank X has no nonbonded interactions with Y These rules are independent of the covalent connectivity. Could you double-check your altloc assignments? I'll be happy to look at your files. Ralf