Hello Everyone
I am doing QM/MM studies on a ligand, taking ligand + 3.5 A of water within
ligand in QM region, and rest of the water molecules in MM, in a box size of
22 A. The minimization went fine, but while heating the system I am getting
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.1752E+07 DeltaE = 0.3029E-05 DeltaP = 0.1034E-07
QMMM: Smallest DeltaE = -0.1765E-06 DeltaP = 0.4715E-07 Step = 20
In mailing archive I found scfconv = 1.0d-8 this can get rid with this
error. But not in my case. Can anyone guide me how to get over with this
error?
Here is the Input file:
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 8,
ntr = 0,
ntc = 1,
ntf = 1,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0, nmropt=1,
nstlim = 100000, dt = 0.001
ntpr = 100, ntwx = 100, ntwr = 1000, ifqnt = 1,
/
&wt TYPE='TEMP0', istep1=0, istep2=80000,
value1=0.1, value2=300.0, /
&wt TYPE='DUMPFREQ',ISTEP1=10, /
&wt TYPE='END'
/
&qmmm
iqmatoms=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,7116,7117,7118,7134,7135,7136,7185,7186,7187,7218,7219,7220,7248,7249,7250,7251,7252,7253,7260,7261,7262,7266,7267,7268,7302,7303,7304,7305,7306,7307,7341,7342,7343,7386,7387,7388,7389,7390,7391,7401,7402,7403,7452,7453,7454,7473,7474,7475,7476,7477,7478,7560,7561,7562,7626,7627,7628,7632,7633,7634,7635,7636,7637
qmcharge=0,
qmtheory=1, scfconv = 1.0d-8,
qmshake=0,
qm_ewald=1, qm_pme=1,
/
Thanking in advance
--
--
SUNITA GUPTA
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Received on Mon Oct 18 2010 - 05:30:04 PDT
