On Thu, Nov 15, 2012, fmgarcia.cbm.uam.es wrote:
>
> Thank you for your answer. You are right -4 is the most relevant form. I
> tried it with -nc -4, but problem persists.
>
> sqm.out error is the next:
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1228E+07 DeltaE = 0.6632E+02 DeltaP = 0.1034E+00 QMMM:
> Smallest DeltaE = -0.5975E-01 DeltaP = 0.3941E+00 Step = 765
>
>
> According to the parameters, yes, you are right that there is a data set
> where you can find GTP prep. But the problem is based on I want to
> convert this parameter to Gromacs topology file using acpype program.
> But it fails in this step.
Please see Note 6 in section 4.2 of the AmberTools12 manual. But also make
sure that you have a good initial geometry, and that -4 is the correct charge
for the geometry you are using (i.e. that there are no hydrogen atoms on the
phosphate groups.)
....dac
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Received on Thu Nov 15 2012 - 05:30:03 PST
