Dear David,
Did you get time to have a look at the PDB structure? Do you have any
suggestion for solving the convergence problem for this ligand? I
appreciate your help. Thanks a lot.
J.
On Fri, Sep 13, 2013 at 10:18 AM, Jianhui Tian <jianhuitian.gmail.com>wrote:
> Dear David,
>
> Please find in the attachment the PDB of AMPPNP I used. Thanks a lot for
> your time and your kind help.
>
> J.
>
>
> On Fri, Sep 13, 2013 at 9:02 AM, David A Case <case.biomaps.rutgers.edu>wrote:
>
>> On Thu, Sep 12, 2013, Jianhui Tian wrote:
>> >
>> > I am trying to generate topology for a small molecule (AMP PNP). I know
>> the
>> > charge is -4, but it does not converge with sqm calculation. The error
>> > message is as follows:
>> > ##########################################################
>> > QMMM: ERROR!
>> > QMMM: Unable to achieve self consistency to the tolerances specified
>> > QMMM: No convergence in SCF after 1000 steps.
>> > QMMM: E = -0.1171E+07 DeltaE = -0.4822E+02 DeltaP = 0.6100E+00
>> > QMMM: Smallest DeltaE = 0.3043E-01 DeltaP = 0.1079E-01 Step = 395
>> > ##########################################################
>> > When I tried with -2 charge, the calculation completed successfully.
>> But it
>> > should not be -2 charge.
>>
>> anions can be difficult to converge. If you are willing to let us see
>> your
>> structure, we might find some way to help.
>>
>> ...dac
>>
>>
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Received on Mon Sep 16 2013 - 07:30:03 PDT
