| 12:10:56 AM PST - Wed, Nov 13th 2013 |
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the details of your method
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Quote:Nfrik Nov 3rd 2:57 amI gave up trying to launch properly ECCE and parsing trj files directly frame by frame. Instead I saved output of MD from terminal to file. It contains blocks of XYZ coordinates of atoms repeating with constant periodicity. Just a few lines in python to clean the garbage worked for me.
Dear Nfrik,
Could you tell me the details about you method? I have 3 questions:
1. How to parsing trj files frame by frame? I am appreciated if you can provide input file to me.
2. What is the output of MD from terminal? While MD is running, NWchem writing several files, it seems no output about coordinates information from terminal.
3. Could you provide your python script to me and to the community.
Thank you very much.
Best,
Jingbo
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