Molecular Dynamics Algorithms: Difference between revisions
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ener%pot%tot = ener%pot%tot + pmfene | ener%pot%tot = ener%pot%tot + pmfene | ||
</pre> | </pre> | ||
<li>'''Update Velocities</li> | <li>'''Update Velocities''' + thermostat</li> | ||
<pre> | <pre> | ||
! backup old velocities | ! backup old velocities | ||
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v(t+dt/2) = v(t-dt/2) + a(t)*dt | v(t+dt/2) = v(t-dt/2) + a(t)*dt | ||
</pre> | </pre> | ||
<li>'''Update Positions</li> | <li>'''Update Positions''' + barostat</li> | ||
<pre> | <pre> | ||
! backup positions | ! backup positions | ||