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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--
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
