Re: [AMBER] antechamber charge method

From: David A Case <case.biomaps.rutgers.edu>
Date: Sat, 4 Jan 2014 10:27:45 -0500

On Sat, Jan 04, 2014, Zahra Khatti wrote:
>  
> error in sqm.out...
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after   1000 steps.
> QMMM: E =  -0.2723E+07 DeltaE =  -0.1077E+02 DeltaP =   0.7669E-01
> QMMM: Smallest DeltaE =  -0.2491E-02 DeltaP =   0.4294E-01 Step =    513

Please see Note 6 in section 4.2 of the antechamber chapter of the AmberTools
manual.

...good luck...dac


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Received on Sat Jan 04 2014 - 07:30:03 PST
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