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Martin Kurečka
Plumed AlphaFold
Commits
881945af
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Commit
881945af
authored
7 years ago
by
Giovanni Bussi
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Fixes in doc
Thanks to Qingh Liao
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98671c53
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src/colvar/DRMSD.cpp
+1
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src/colvar/DRMSD.cpp
user-doc/tutorials/belfast-7.txt
+1
-1
1 addition, 1 deletion
user-doc/tutorials/belfast-7.txt
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src/colvar/DRMSD.cpp
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881945af
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@@ -45,7 +45,7 @@ often cheaper and easier to calculate the distances between all the pairs of ato
...
@@ -45,7 +45,7 @@ often cheaper and easier to calculate the distances between all the pairs of ato
between the two structures, \f$\mathbf{X}^a\f$ and \f$\mathbf{X}^b\f$ can then be measured as:
between the two structures, \f$\mathbf{X}^a\f$ and \f$\mathbf{X}^b\f$ can then be measured as:
\f[
\f[
d(\mathbf{X}^A, \mathbf{X}^B) = \frac{1}{N(N-1)} \sum_{i \ne j} [ d(\mathbf{x}_i^a,\mathbf{x}_j^a) - d(\mathbf{x}_i^b,\mathbf{x}_j^b) ]^2
d(\mathbf{X}^A, \mathbf{X}^B) =
\sqrt{
\frac{1}{N(N-1)} \sum_{i \ne j} [ d(\mathbf{x}_i^a,\mathbf{x}_j^a) - d(\mathbf{x}_i^b,\mathbf{x}_j^b) ]^2
}
\f]
\f]
where \f$N\f$ is the number of atoms and \f$d(\mathbf{x}_i,\mathbf{x}_j)\f$ represents the distance between
where \f$N\f$ is the number of atoms and \f$d(\mathbf{x}_i,\mathbf{x}_j)\f$ represents the distance between
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user-doc/tutorials/belfast-7.txt
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881945af
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@@ -22,7 +22,7 @@ In PT, exchanges are usually attempted between adjacent temperatures
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@@ -22,7 +22,7 @@ In PT, exchanges are usually attempted between adjacent temperatures
with the following acceptance probability:
with the following acceptance probability:
\f[
\f[
p(i \rightarrow j) = min \{ 1,\Delta_{i,j}^{PT} \},
p(i \rightarrow j) = min \{ 1,
e^{
\Delta_{i,j}^{PT}
}
\},
\f]
\f]
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with
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