Hi all,
I have a pdb structure of a ligand. (Attached with the mail)
when I run the command
reduce ligand.pdb > ligand_h.pdb
It results in "found 2 Hydrogens, standardized 2 Hydrogens". It does not
add missing Hydrogens. However I run the antechamber command:
antechamber -i ligand.pdb -fi pdb -o dock.mol2 -fo mol2 -c bcc -nc 1
the sqm.out file has the error:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.7011E+06 DeltaE = 0.1272E+00 DeltaP = 0.3207E-01
QMMM: Smallest DeltaE = 0.5661E-02 DeltaP = 0.3063E-01 Step = 94
can anyone help me out with this problem?
Regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 26 2012 - 21:00:03 PDT
