| 12:40:02 AM PST - Fri, Feb 22nd 2013 |
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corruption or unrecognized file structure
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Hi bert,
Thanks for your reply, I turned to other aspects some times and now turn back to study NWChem, particularly on QMMM.
Now, I can run the "task analysis" job successfully using NWChem-6.1.1, the input is following:
analysis
system NaK_md
file NaK_md.trj
frames 20
copy NaK_md.dcd
end
Here NaK_md.trj is generated by NWChem after MD simulation. I want to use VMD-1.9 to display NaK_md.dcd. When loading it into VMD, the error message is:
dcdplugin> detected standard 32-bit DCD file of native endianness
dcdplugin> CHARMM format DCD file <also NAMD 2.1 and later>
dcdplugin> Warning: DCD header claims 20 frames, file size indicates there are acutally 39 frames
Info> Using plugin dcd for coordinates from file D:/nwchem/NaK_md.dcd
dcdplugin> read_dcdstep: corruption or unrecognized file structure
Info> Finished with coordinate file D:/nwchem/NaK_md.dcd
I cannot viualize the trajectory generated by NWChem, could you provide me some suggestions, thank you very much.
Jingbo
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