Mm-Md And Qm/Mm-Md Trajectories Of Para-Nitrophenolate Derivatives In Aqueous Solution
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Classical MD (GAFF/TIP3P) performed of four para-nitrophenolate derivatives. All simulated in water for 600000 steps of 2 fs. QM/MM-CPMD (BLYP/TIP3P) simulation of para-nitrophenolate for 44000 steps of 10 a.u. QM/MM-BOMD (BLYP/TIP3P) simulation of three para-nitrophenolate derivatives for 44000 steps of 10 a.u. Input files, output files and trajectories are provided for all of the above.
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Zenodo创建时间：
2017-11-14
