https://chemwiki.ch.ic.ac.uk/api.php?action=feedcontributions&feedformat=atom&user=Spurusho 2026-05-16T02:38:34Z User contributions MediaWiki 1.43.0 https://chemwiki.ch.ic.ac.uk/index.php?title=Mod:mechanics&diff=53921 2009-07-30T10:32:31Z

<p>Spurusho: /* Introduction to molecular mechanics and force fields = */</p> <hr /> <div>= Introduction to molecular mechanics and force fields ==<br /> <br /> &lt;math&gt;E_{\rm total} = \sum_{\rm bonds} K_r (r - r_{eq})^2<br /> + \sum_{\rm angles} K_\theta (\theta - \theta_{eq})^2<br /> + \sum_{\rm dihedrals} {V_n \over 2} <br /> [1 + {\rm cos}(n\phi - \gamma)] <br /> <br /> + \sum_{i&lt;j} \left [ {A_{ij} \over R_{ij}^{12}} - <br /> {B_{ij} \over R_{ij}^6} + <br /> {q_iq_j \over \epsilon R_{ij}} <br /> \right ]<br /> + \sum_{\rm H-bonds} <br /> \left [ {C_{ij} \over R_{ij}^{12}} - <br /> {D_{ij} \over R_{ij}^{10}} \right ] <br /> &lt;/math&gt;</div>

Spurusho