Hello:
I am trying to set-up an excited state qm/mm simulation but I keep on getting the referenced error message - and I'm not sure how I should fix it. I read through the manual and found that the error has to do with centering updates but I'm not sure. I also see that I have a warning about not specifying a reference energy. Is this required? Anyway, could someone please tell me what I am missing/doing wrong?
Thank you,
Kristina
My input file
title "Prepare QM/MM calculation for protein"
memory total 1 Gb
scratch_dir ./
charge 0
prepare
- --name of the pdb file
source short_r.pdb
- --generate new topology and sequence file
new_top new_seq
- --use charmm forcefield
ffield amber
- --generate new restart file
new_rst
- --define quantum region (note the use of underscore)
modify segment 313 quantum
modify segment 314 quantum
modify segment 315 quantum
modify segment 316 quantum
modify segment 317 quantum
modify segment 318 quantum
modify segment 319 quantum
modify segment 320 quantum
modify segment 321 quantum
modify segment 322 quantum
update lists
ignore
- --save restart file
write tddft_ref.rst
- --generate pdb file
write tddft_ref.pdb
end
task prepare
md
system tddft_ref
end
qmmm
region qm mm solvent
maxiter 500 1000 3000
bq_zone 3.0
density static
xyz qm mm
end
basis "ao basis"
* library "6-31G*"
end
dft
xc b3lyp
maxiter 500
direct
end
tddft
cis
nroots 16
singlet
notriplet
civecs
end
task qmmm tddft energy
And output error:
tddft_input: filename not found; default name will be used
****************************************************
* NWChem QM/MM Interface Module *
* *
* Developed Marat Valiev 2004 *
****************************************************
QM/MM Interface Parameters
--------------------------
operation task:operation energy
reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!!
bqzone radius qmmm:bqzone 3.000000
excluded bq's qmmm:bq_exclude none
link atom type qmmm:linkatm hydrogens
optimization method qmmm:optimization bfgs
qmmm:region 1 qm
qmmm:region 2 mm
qmmm:region 3 solvent
ecp on link atoms qmmm:link_ecp auto
interface api qmmm:interface qm
------------------------------------------------------
**********
* 0: Error in number of solute fractions 0
**********
0::Received an Error in Communication
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