Dear all
I'm trying to run a gaussian/amber qm/mm calculation with the input below.
I checked the atom indexes, and now the QM part seems to be correct.
However the calculations ends with this message
LOADING THE QUANTUM ATOMS AS GROUPS
thus I'm not able to understand the error.
Is there the possibility to run sander in debug mode? Can you suggest me
other solutions?
Thanks
Jacopo
&cntrl
imin=1, maxcyc=1000,
ntb=0,
cut=10.,
ntwr=1,
ntpr=1,
ifqnt=1,
ntr=1,
restraint_wt=100.0,
restraintmask='.6061, 14022, 14023'
&end
&qmmm
qmcharge=-3,
qm_theory='EXTERN',
verbosity=2,
qmmask='.6058, 6059, 6023, 6061, 6060, 6062, 14023, 14022, 14024, 2752,
2755, 2756,
2757, 6030, 6028, 6026, 6027, 2781, 2784, 2786, 2785, 2496, 2499, 2501,
2500, 2471,
2474, 2476, 2475, 1327, 1330, 1332, 1331, 6599, 6600, 23365, 23364,
23366, 6021,
6022, 6024, 6025, 6002, 6003, 6004, 6005, 6006, 6063, 6065, 6064, 6029,
6031, 6032,
2472, 6033, 2473, 2497, 6053, 6034, 6035, 6054, 2498, 1329, 1328, 2782,
2783, 2753, 2754',
qmshake=0,
qm_ewald=2, qm_pme=1
&end
&gau
method = B3LYP,
basis = 6-31G*,
scf_conv = 4,
charge = -3,
num_threads = 12,
&end
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Received on Sun Mar 16 2014 - 11:00:02 PDT
