Ben
Can you send me the inputs directly? In the meantime, can you also try
the attached restraints file for MES.
Nigel
NB. Any files sent to me will be held in strictest confidence.
On Sun, Jun 24, 2012 at 11:49 PM, Benoît Masquida
I am having an issue refining 2 superimposed MES molecules A and B (morpholino ethane sulfonic acid, buffer seen in the density). phenix.refine works fine up to the end where it crashes because of the following error:
Duplicate dihedral restraints: tor id: var_10 residue: MES, conformer "A" atoms: "HETATM 3993 O1 AMES T 1 .*. O " "HETATM 3994 C2 AMES T 1 .*. C " "HETATM 3995 C3 AMES T 1 .*. C " "HETATM 3996 N4 AMES T 1 .*. N+1"
I can't see where is the conflict since all atoms have distinct labels and I provided the CIF file generated with phenix.elbow. What should I change to circumvent this problem?
Thanks
Ben
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