Monthly Archives: January 2018

Il calcolo delle cariche parziali atomiche

Le cariche parziali da usare nel campo di forze si ottengono generalmente da calcoli quantomeccanici. Nel caso di molecole rigide, il calcolo delle cariche è abbastanza semplice. Nel caso di molecole flessibili, occorre valutare quanto le diverse conformazioni influenzano la … Continue reading

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La Dinamica Molecolare: il Campo di Forze

Then from these forces, by other propositions which are also mathematical, I deduce the motions of the planets, the comets, the moon, and the sea. I wish we could derive the rest of the phenomena of Nature by the same … Continue reading

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La simulazione di Dinamica Molecolare

Lex. I. Corpus omne perseverare in statu suo quiescendi vel movendi uniformiter in directum, nili quatenus a viribus impressis cogitur statum illum mutare. Lex. II. Muationem motus proportionalem esse vi motrici impressae, et fieri fecundum lineam rectam qua vis illa … Continue reading

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Awk Programming II: Life in a Shell

The game of Life was invented in the ’70 by the prolific mathematician John H. Conway (see [5] for his biography).  It becomes famous after Martin Gardner wrote about in his famous column in the Scientific American magazine [1,2].  

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Molecular interactions and force fields

  At quite uncertain times and places, The atoms left their heavenly path, And by fortuitous embraces, Engendered all that being hath. And though they seem to cling together, And form ‘associations’ here, Yet, soon or late, they burst their … Continue reading

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