Hi,
I am applying the tutorial "Create parameter and coordinate files for
Sustiva" (
http://ambermd.org/tutorials/basic/tutorial4b/) to the
molecule I attached in this mail.
At the beginning, the procedure gave many errors, in particular
"segmentation fault".
I tried to add details to the .pdb file, to remove the atoms'
connections and finally the simulation ran.
Unfortunately, after many hours of computation the sqm.out reported this
error:
"QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.6893E+08 DeltaE = -0.1003E+06 DeltaP = 0.1867E+01
QMMM: Smallest DeltaE = -0.1586E+03 DeltaP = 0.1983E+01 Step =
769"
How can I avoid this problem?
Thank you,
Stefano
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Received on Sat Jan 16 2016 - 11:30:03 PST
