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julenaduriz committed Dec 13, 2024
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2 changes: 1 addition & 1 deletion index.html
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Expand Up @@ -164,5 +164,5 @@ <h3 id="running-simulations-with-plumed-at-dipc"><a href="dipc/">Running simulat

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8 changes: 4 additions & 4 deletions metadynamics/metadynamics-with-Q/index.html
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Expand Up @@ -102,10 +102,10 @@ <h2 id="defining-native-contacts-q-as-collective-variable">Defining native conta
<p>In order to understand how to implement Q as a collective variable in PLUMED
one needs to understand how Q is defined:</p>
<p>$$Q(X) = \frac{1}{N}\sum_{\left(i,i\right)}\frac{1}{1+exp\left[\beta \left(r_{ij}(X)-\lambda r^{0}_{ij}\right)\right]}$$</p>
<p>where the sum runs over the $N$ pairs of native contacts $(i,j)$, $r_{ij}(X)$ is the
distance between $i$ and $j$ in configuration $X$, $r^{0}_{ij}$ is the distance between
$i$ and $j$ in the native state, $\beta$ is a smoothing parameter taken to be 5 $\AA ^{-1}$ and
the factor $\lambda$ accounts for fluctuations when the contact is formed, taken to be
<p>where the sum runs over the $N$ pairs of native contacts $<code>(i,j)</code>$, $<code>r_{ij}(X)</code>$ is the
distance between $<code>i</code>$ and $<code>j</code>$ in configuration $<code>X</code>$, $<code>r^{0}_{ij}</code>$ is the distance between
&i; and &j; in the native state, $<code>\beta</code>$ is a smoothing parameter taken to be 5 $<code>\AA ^{-1}</code>$
and the factor $<code>\lambda</code>$ accounts for fluctuations when the contact is formed, taken to be
1.2.</p>

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