From NWChem
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| 5:20:06 AM PST - Sat, Mar 1st 2014 |
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Dear Sblau
We are a small group starting to play MD with nwchem. Unfortunately we are new with MD. Hereby I would like to have the form of Lennard-Jones equation from which parameter files are written in nwchem. Also, symbols for definition of TiO2 bulck and surface atoms in .par and .frg files. Also, the form of definition of an organic liquid which is adsorbed on the TiO2: number of organic molecules in the PDB and FRG files. I am searching for several weeks in nwchem forum and other places, but I can not find any help except to the QMMM appendix page which is not useful for me.
Best Regards
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