Dear amber users,
I am trying a QM/MM simulation.The input file that
I have used is-
minimization of HCA
&cntrl
imin=1,
maxcyc=10000, ncyc=5000,
ntb=1,ntc=2,ntf=2,
cut=12.0,
ifqnt=1
/
&qmmm
iqmatoms=47,81,82,945,946,947,1013,1014,1015,1397,1398,1399,1422,1423,
1424,1425,1426,1427,1428,1429,1430,1431,1432,1433,1434,1435,1436,
1437,1438,1459,1460,1461,1462,1463,1464,1465,1466,1467,1468,1469,
1470,1471,1472,1473,1474,1475,1806,1807,1808,1809,1810,1811,1812,
1813,1814,1815,1816,1817,1818,1819,1820,1821,1822,4072,4074,4075,
4076,4077,4078,4079,4080,4081,4082,4161,4162,4163,4170,4171,4172,
4239,4240,4241,4242,4243,4244,4281,4282,4283,4299,4230,4301,4362,
4363,4364,4392,4393,4394,4398,4399,4400,4428,4429,4430,4452,4453,4454,4464,4465,4466,4599,4600,4601,4668,4669,4670,
qmcharge=2,
qmtheory=7,
qm_ewald=1
/
&gau
method=B3LYP
basis=6-31G**
charge=2
&end
Now as I tried to run the job it shows----
qmtheory is specified in the qmmm namelist.
It is deprecated, please use qm_theory
So I changed 'qmtheory' to 'qm_theory' and ran it again.
then it showed --
Unknown method specified for qm_theory
Valid options are: PM3, AM1, RM1, MNDO, PM3-PDDG, PM3-PDDG_08, MNDO-PDDG,
PM3-CARB1, PM3-ZNB, PM3-MAIS, PM6, DFTB and EXTERN (external)
Is there any mistake in the input file ?
Please help
Tanmoy
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Received on Sat Oct 19 2013 - 00:30:02 PDT
