Thanks a lot for the information. It helps a lot!
Best wishes,
Rebeca.
> Date: Mon, 29 Dec 2014 21:11:39 -0500
> From: case.biomaps.rutgers.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] convergence problem in antechamber with Ambertools14
>
> On Mon, Dec 29, 2014, Rebeca García Fandiño wrote:
>
> > I am trying to parameterize a ligand using
> > Antechamber (included in Ambertools). When I use amber11 there is no
> > problem, but with Amber14, I got convergence problems:
>
> Older versions of amber had much looser convergence criteria. We tightened
> things up so that different computers (and compilers) would give answers
> that were closer to each other.
>
> See Note #6 on p. 268 of the Amber14 Reference Manual for more information.
>
> >
> >
> > QMMM: No convergence in SCF after 1000 steps.
> > QMMM: E = -0.4533E+07 DeltaE = -0.4975E-09 DeltaP = 0.7039E-13
> > QMMM: Smallest DeltaE = 0.1737E-09 DeltaP = 0.6051E-07 Step = 105
>
> It looks like you are very close to convergence, so loosening the convergence
> criteria a bit may indeed help.
>
> > Is there any way to decrease the convergence criteria in sqm but directly
> > from the line $AMBERHOME/bin/antechamber -i ligand.pdb -fi pdb -o
> > ligand.mol2 -fo mol2 -c bcc -s 2 -nc 0?
>
> You can use the "-ek" flag to antechamber to do this.
>
> ...dac
>
>
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Received on Tue Dec 30 2014 - 01:00:02 PST
