Re: [AMBER] SEBOMD topology issue

From: Daniel Konstantinovsky <daniel.konstantinovsky.yale.edu>
Date: Mon, 26 Jul 2021 15:21:44 -0400

I tried ifqnt=0 and the minimization ran to completion. What could be the
problem here?

On Mon, Jul 26, 2021 at 3:09 PM Adrian Roitberg <roitberg.ufl.edu> wrote:

> Are you sure this is a sebomd error?
>
> Can you try the same input but with ifqnt=0 ?
>
> Adrian
>
>
> On 7/26/21 3:03 PM, Daniel Konstantinovsky wrote:
> > [External Email]
> >
> > Hi everyone,
> >
> > I am trying to do an AM1 minimization and simulation of a small water box
> > using the SEBOMD plug-in and a topology I made for SPC/Fw simulation of
> the
> > same box. AMBER throws this error:
> >
> > *ERROR: NO PARAMETER FOR ATOM 1 (ATOMIC NUMBER = 8)*
> >
> > It seems something is wrong with the topology. This topology works for
> > classical SPC/Fw runs. How can I fix this?
> >
> > My input file is
> >
> > &cntrl
> > imin=1,
> > maxcyc=5000,
> > ncyc=2500,
> > nmropt=0,
> > ntb=1,
> > cut=5,
> > ntwx=500,
> > ioutfm=1,
> > iwrap=1,
> > ifqnt=1,
> > /
> > &qmmm
> > qm_theory='SEBOMD',
> > /
> > &sebomd
> > hamiltonian='AM1',
> > charge=0,
> > longrange=1, ! PME
> > /
> >
> > Thank you!
> > Dan Konstantinovsky
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> >
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> --
> Dr. Adrian E. Roitberg
> V.T. and Louise Jackson Professor in Chemistry
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Mon Jul 26 2021 - 12:30:03 PDT
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