Hello,
i am trying to do a QM/MM simulation with a solvated Cm ion. i read the cm.pdb file
HEADER
TITLE
TITLE 2
TITLE 3
REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996
CRYST1 16.250 16.250 16.250 90.00 90.00 90.00
ATOM 1 Cm bnz 1 -1.069 -0.822 -0.105
END
run the prepare and some equilibration md
start cm
prepare
source cm.pdb
system cm_em
new_top new_seq
new_rst
update lists
ignore
modify atom 1:_Cm1 set 1 charge 3.00 type cm
modify atom 1:_Cm1 quantum
modify segment 1 quantum
solvate box 2.0 2.0 2.0
end
task prepare
md
system cm_em
sd 1000
end
task md optimize
task shell "cp cm_em.qrs cm_md.rst"
basis
Cm library crenbl_ecp
end
ecp
Cm library crenbl_ecp
end
dft
odft
mult 8
xc b3p86
end
qmmm
region solvent
end
task qmmm dft energy
the md runs fine, but entering the qmmm task the code crashes
ERROR: geometry tag C (Carbon) is an atom but has no functions in basis "ao basis"
the code produced a cm-active.pdb wherein the Cm was replaced by a C atom
ATOM 1 C -8.655 -7.243 -8.256 6.00
any suggestion why that happens?
thanks for any hint
Davinor.
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