[phenixbb] dihedral restraints problem with alternate conformations
nwmoriarty at lbl.gov
Mon Jun 25 09:31:29 PDT 2012
Can you send me the inputs directly? In the meantime, can you also try
the attached restraints file for MES.
NB. Any files sent to me will be held in strictest confidence.
On Sun, Jun 24, 2012 at 11:49 PM, Benoît Masquida
<b.masquida at ibmc-cnrs.unistra.fr> wrote:
> 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"
> "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?
> phenixbb mailing list
> phenixbb at phenix-online.org
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 7051 bytes
Desc: not available
More information about the phenixbb