From NWChem
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| 9:48:31 AM PDT - Fri, Sep 3rd 2010 |
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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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| 11:02:39 AM PDT - Fri, Oct 1st 2010 |
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bgj_get_scf_method: error reading rtdb
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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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Just Got Here
Threads 0
Posts 3
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| 3:46:52 PM PDT - Thu, Jun 9th 2011 |
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couterion problem
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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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