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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 26 2021 - 12:30:02 PDT
