This is *not* a generally good solution but, if all else is failing, you
could try to set dftb_telec. Look for dftb_telec in page 154 of the
AmberTools manual.
Cheers,
Gustavo Seabra <
http://goo.gl/7Cphf>
Professor Adjunto, Departamento de Química Fundamental
Coordenador, CENAPAD-PE
Universidade Federal de Pernambuco
Fone: +55-81-2126-7450
On Wed, Feb 5, 2014 at 4:30 AM, Tanmoy Paul <tanmoy635.gmail.com> wrote:
> 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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 05 2014 - 07:00:05 PST
