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Welcome to the Running NWChem Forum. Here, users can discuss topics related to tips, tricks, and problems running the NWChem open-source software.

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bgj_get_scf_method: error reading rtdb
Hi,
  I am trying to run a NWChem 6.0/QMMM job but I get this the bgj_get_scf_method error everytime. I find no such problem when I run the sample calculations. I am using the linux binary and my .nwchemrc file is ok.

ERROR:
bgj_get_scf_method: error reading rtdb        1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
153: task qmmm dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
---------------------------------------------------

INPUT FILE-TRUNCATED BASIS SET PART

start c1-p1_ref

prepare
 source c1-p1.pdb
new_top new_seq
new_rst
modify segment 5156 quantum
write c1-p1_ref.rst
end

task prepare


charge -3.0

driver
maxiter 1000
end

md
system c1-p1_ref
end

dft
xc becke88 perdew86
convergence damp 60 ncydp 10
iterations 400
direct
end


qmmm
region qm mm
method bfgs sd
xyz geom-qm geom-class
maxiter 500 5000
ncycles 10
end

task qmmm dft optimize

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Posts 3
couterion problem
Dearall

I have a problem in the system setup, namely in the "prepare" section.
The structure of my protein, in the pdb format includes some Mg atoms I would like to keep. When I load the pdb (source command) the program does not like the Mg position and then displaces them from the active site using the "add counterion module". I tried changing the grid (mgrid) and the minimum distance (rgrid) but the effects were not good. I also tried to rescale the charge of the ion (counter -0.00001) as to avoid replacement.
Is there a way to avoid altogether this automatic displacement of crystallographic ions? I just want to keep my ions in the position they are, without adding any more, as the system is already neutral.

I thank you in advance for the help and support.
My best regards.
Marco Stenta


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