| 4:23:02 PM PDT - Thu, Apr 19th 2018 |
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Hi everyone. I'm new to NWChem and I'm trying to run a .nw file with the dplot command. I have attached the .nw script file here -> https://pastebin.com/qKWf9wFZ
I get the following error when I run my code:
"
minimum distance 3.4380551002623154e-002
at least two atoms are only 0.018 angstrom apart
Please check your geometry input
If you like danger & want to skip this check
add the following input line
set geom:dont_verify .true.
geom_input: geom_verify_coords failed 911
current input line:
3693: end
There is an error related to the specified geometry
"
I got the geometrical atoms/structure information from Avagadro's ability to "Fetch from PDB" of 3szt (PDB's name for QscR). It has 3,690 atoms.
I followed the instructions mentioned at http://nwchemgit.github.io/Special_AWCforum/st/id1106/NWChem_for_Large_systems.htm... to be able to work with structures that has greater than 3,000 atoms (usually the default of nwchem).
Thank you for the help!
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