From NWChem
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| 9:31:28 AM PDT - Thu, Sep 20th 2012 |
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Dear all,
I can't find where to set MM force field parameters. I would like to create my own force field parameters, which is very different from AMBER or CHARM etc.
Could anyone guide me how to set MM force field in detail. And could i put the force field file in the same directory of my nw file and pbd file.
Many thanks
Best regards
Lifeng
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| 2:08:24 PM PST - Tue, Dec 4th 2012 |
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| The path(s) to the force field files is defined in the .nwchemrc file in your home directory. The force field parameters are defined in the .par files, the fragment definitions in the .frg and .sgm files. You can define your own force field in similar files and point to their location by modifying the .nwchemrc file or override the paths in the prepare input file.
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