Indeed it is an SCF convergence problem. I guess my point is that
this file fails to converge while the other file doesn't, despite the
fact that the only difference between them is the proton added to O3G
(in the file that converges). The coordinates are otherwise identical
(and the charge naturally differs by 1). The starting heavy atom
geometry comes directly from the 2.05A 2ews crystal structure.
Actually I believe that Note 6 on p. 84 is out of date in that all the
current default settings for sqm are now the same or even more lax
than the values given on p. 84. Perhaps someone should revise that
note?
--Eric
On Jan 19, 2011, at 12:21 PM, Qiantao Wang wrote:
> This is the SCF convergence problem. You may change the convergence
> criteria
> see if that helps. Please refer to Note 6 on p. 84 of the
> AmberTools Users'
> Manual for more details.
> Make sure your starting geometry is reasonable.
>
> Best
> Qiantao
>
> On Tue, Jan 18, 2011 at 4:30 PM, Eric Pettersen <pett.cgl.ucsf.edu>
> wrote:
>
>> On Jan 18, 2011, at 12:55 PM, Qiantao Wang wrote:
>>
>>
>>> Did you get any error messages?
>>
>> The end of the sqm.out file that failed is:
>>
>>
>> --------------------------------------------------------------------------------
>> RESULTS
>>
>> --------------------------------------------------------------------------------
>>
>>
>> QMMM: ERROR!
>> QMMM: Unable to achieve self consistency to the tolerances specified
>> QMMM: No convergence in SCF after 1000 steps.
>> QMMM: E = -0.1136E+07 DeltaE = -0.9349E+02 DeltaP = 0.3035E+00
>> QMMM: Smallest DeltaE = -0.9270E+00 DeltaP = 0.4112E+00 Step
>> = 35
>>
>> --Eric
>>
>>
>>
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Received on Wed Jan 19 2011 - 13:30:04 PST
