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John Keller
Unregistered guest
Posted on Tuesday, October 23, 2012 - 1:32 pm:   

QChem recommends that all ab initio MD jobs should use the "-save" option when starting qchem (see p.385 in the v 4.0 manual). This creates a folder /AIMD that contains among other things a file in xyz format that allows 3rd party programs such as VMD to open, display, and analyze the trajectory. Is this option possible in WebMO? (If not, I will just run these MD jobs from the command line...)
JR Schmidt
Username: Schmidt

Post Number: 315
Registered: 11-2006
Posted on Tuesday, October 23, 2012 - 1:59 pm:   

You can certainly modify 'run_qchem.cgi' to add this option, but it will then use it ALL the time. This may not be desirable.

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