Dear Atila,
The error you see is raised because Antechamber is trying to run a QM calculation to generate AM1-BCC charges for your compound. However, the QM calculation is failing to converge, even after 100 steps.
The first thing you should do is to check the initial structure. My guess is that, most likely, the initial structure is bad. How was it generated? Maybe you could consider a fast MM minimization (on any program you like) before running a QM calculation with it.
—
Gustavo Seabra.
> Em 3 de ago de 2018, à(s) 11:11, Atila Petrosian <atila.petrosian.gmail.com> escreveu:
>
> Dear amber users,
>
> I used following command for my ligand.
>
> $AMBERHOME/bin/antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -c bcc
> -s 2
>
> But I have error:
>
> Running: /home/linux/installation/amber/amber14/bin/sqm -O -i sqm.in -o
> sqm.out
>
> Error: cannot run "/home/linux/installation/amber/amber14/bin/sqm -O -i
> sqm.in -o sqm.out" of bcc() in charge.c properly, exit
>
>
> sqm.out file is as follows:
>
> --------------------------------------------------------------------------------
> RESULTS
> --------------------------------------------------------------------------------
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1153E+07 DeltaE = -0.1025E-09 DeltaP = 0.2154E-13
> QMMM: Smallest DeltaE = 0.6526E-10 DeltaP = 0.2265E-06 Step = 3
>
>
> What is the reason of this error? How to resolve it?
>
> Best,
> Atila
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Received on Fri Aug 03 2018 - 08:30:02 PDT
