Dear amber users,
I am running QMMM module implemented in AMBER 12. Here is my md.in file.
imin=0,irest=1,ntx=5,
nstlim=25000,dt=0.001,
ntc=2,ntf=2,
cut=10, ntb=2, ntp=1, taup=1.0,
ntpr=50, ntwx=50,
ntt=3, gamma_ln=2.0,
temp0=300.0,
ifqnt=1,
/
&qmmm
qmmask=":18-20,39-41,60-62",
qmcharge=-5,
qm_theory="PM3",
qmcut=10.0,
writepdb=1,
/
After running simulation for 50ps, while extending it to further time
period ends in following error..
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 = -0.1349E+08 DeltaE = -0.2833E+05 DeltaP = 0.1770E+01
QMMM: Smallest DeltaE = 0.2069E+03 DeltaP = 0.1570E+01 Step = 73
How to solve this error??
Thanks in advance..
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Received on Tue Aug 05 2014 - 09:30:02 PDT
