Dear All,
I am using Amber to do the MD simulation of a peptide bound to a protein.
I have docked this peptide to the protein, therefore its residue name has changed to UNK, and all the amino acids have became as one molecule. So, I have to first run antechamber before going to xleap.
But it is giving the following error:
Error: cannot run "/usr/local/amber11/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
and in sqm.out file it is giving the following error:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1390E+07 DeltaE = -0.3392E+02 DeltaP = 0.1106E+00
QMMM: Smallest DeltaE = 0.2047E-02 DeltaP = 0.3378E-02 Step = 831
I have minimized the structure many times using other softwares like discovery studio to give a minimized structure.
Still it is giving the same error.
I have gone through the previous posts regarding the same. But it didnt help.
Please help.
Regards
Shivu
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Received on Sat Aug 17 2013 - 08:00:02 PDT
