Dear Amber Users,
while using SCC-DFTB I am having some problem
in achieving convergence . Let me give you a brief introduction about my
system...............In my system the QM zone contains 129 atoms including
one ZN atom ( Link atoms are not taken into count ). Now before using
SCC-DFTB, I have used PM3 for equilibration and it ran smoothly. But in
SCC-DFTB , I am having convergence problem . After each step a lot of error
messages are coming out. It has taken around 2 days to complete three steps
. Can anybody suggest me any solution ? Here is the input file...
equilibrating in NVT
&cntrl
imin=0,
irest=1,
ntx=5,
ntb=1,
ntc=1,ntf=1,
ntt=3,gamma_ln=1.0,
tempi=300.0,temp0=300.0,
nstlim=1000,dt=0.001,
ntpr=100,ntwx=100,
cut=12.0,
ifqnt=1
/
&qmmm
iqmatoms=33,34,35,36,37,38,39,41,42,43,44,45,46,47,48,49,50,51,
52,53,54,55,56,57,58,75,76,77,78,79,80,
81,82,83,84,85,86,943,944,945,
946,947,959,960,961,962,963,
964,965,966,967,968,969,970,971,1011,1012,1013,
1014,1015,1395,1396,1397,
1398,1399,1429,1430,1431,
1432,1433,1434,1435,1436,
1466,1467,1468,1469,1470,1471,1472,1473,
1813,1814,1815,1816,1817,1818,1819,
1820,4072,4074,4075,4076,4077,4078,4079,4080,4081,
4082,4161,4162,4163,4170,4171,4172,4362,4363,4364,
4686,4687,4688, 13908,13909,13910,14604,14605,14606,
20331,20332,20333,22239,22240,
22241,23028,23029,23030,23547,
23548,23549
qmcharge=2,
qmcut=12.0,
qmshake=0,
qm_theory='DFTB',
qm_ewald=0
/
Regards,
tanmoy
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Received on Wed Feb 05 2014 - 00:00:03 PST
