Hi all,
I got a problem when I used SQM to calculate charges of a protein. I got
these messages from output file *mdout:*
QMMM: System specified with odd number of electrons ( 2697)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
calculation.
How could I deal with the error？
the input file:
&qmmm
qm_theory = 'PM3',
qmcharge = 6,
! SCF settings
scfconv = 1.0d-8, ! kcal/mol
errconv = 1.d-02, ! au
tight_p_conv = 0,
diag_routine = 1,
itrmax = 100,
! Geometry optimization settings
maxcyc = 0,
grms_tol = 0.02, ! kcal/(mol*A)
! Output
ntpr = 101,
verbosity = 0,
/
7 N 19.375 -10.157 -8.443
1 H1 19.512 -9.748 -9.356
*************************************
The pdb file used here was generated by *tleap *and *ambpdb *in order to add
H atoms and other missing heavy atoms*, *and the value of qmcharge was
calculate by pdb2pqr.
Thanks,
Daniel
--
Dachuan Guo
------------------------------------------------------------------
Biomolecular Physics and Simulation Group, Department of Physics,
Huazhong University of Science and Technology, Wuhan 430074, Hubei, China
Tel：86-27-87558335-606
------------------------------------------------------------------
Chinese Version:
------------------------------------------------------------------
郭大川
华中科技大学物理学院 生物分子物理与模拟研究组
湖北省武汉市洪山区珞瑜路1037号
邮编：430074
电话：86-27-87558335-606
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Received on Mon Apr 18 2011 - 07:30:03 PDT
