How to visualize the trjactory generated by NWChem

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 12
Posts 43
corruption or unrecognized file structure
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:
system NaK_md
file NaK_md.trj
frames 20
copy NaK_md.dcd

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.


Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC