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Chemistry@Pirika:Other Chemistry

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Molecular Dynamics simulation : (HTML5 version)

This MD proram is not for MD scientist. I made this program for Chemical Engineering Course Students who take my lecture at University. The major difference from other MD program is Charge calculation. This program use QEQ method to calculate atomic charges. The QEQ method is very fast and every iteration of new 3D position, QEQ calculate atomic charges.

QEQ2D : (HTML5 version)

Prof. Rappe and Prof. Goddard have proposed the Charge Equilibration (QEq) approach for predicting charge distribution to the each atom that compose molecule. If charge is distributed via bond, I can handle QEQ method very roughly. I need only, Atom type(H to Lr), bond type (Sigle bond to triple bond), IP(Ionization Potential) and EA(Electron Affinity) I can easily calculate atomic charges. This program is very useful for organic chemistry area students.


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