Dear all
i am trying to run antechamber on the files PLP_1.pdb and PLP.pdb
1) For PLP_1 i obtained the .mol2 and .gua files but for .prepi it gives me
following error.
Error: cannot run "/home/dani/amber14/bin/sqm -O -i sqm.in -o sqm.out" of
bcc() in charge.c properly. I am also attaching the sqm.out for PLP_1.
which says the following:
QMMM: System specified with odd number of electrons ( 203)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
calculation.
2) just for PLP i can obtain .gua file by Chimera software but not .mol2.
Similarly i am unable to get .prepi file and i get the same error. I am
also attaching sqm.out for PLP as well, which says that:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.5458E+06 DeltaE = -0.1046E-03 DeltaP = 0.1481E-03
QMMM: Smallest DeltaE = -0.7874E-05 DeltaP = 0.9688E-03 Step = 101
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- chemical/x-gaussian-input attachment: PLP.gau
- chemical/x-gaussian-input attachment: PLP_1.gau
Received on Sat Apr 11 2015 - 15:30:02 PDT
