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Fixed some typos in new documentation
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Gareth Aneurin Tribello authored and Gareth Aneurin Tribello committed Oct 15, 2024
1 parent 66aa971 commit e751d3e
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2 changes: 1 addition & 1 deletion src/adjmat/HbondMatrix.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ a_{ij} = \sigma_{oo}( \mathbf{r}_{ij} ) \sum_{k=1}^N \sigma_{oh}( \mathbf{r}_{ik
This expression was derived by thinking about how to detect if there is a hydrogen bond between atoms $i$ and $j$. The notion is that
if the hydrogen bond is present atoms $i$ and $j$ should be within a certain cutoff distance. In addition, there should be a hydrogen
within a certain cutoff distance of atom $i$ and this hydrogen should lie on or close to the vector connecting atoms $i$ and $j$.
As such $\sigma_{oo}( \mathbf{r}_{ij} )$ is a switching function that acts on the modulus of the vector connecting atom $i$ to atom
As such $\sigma_{oo}(\mathbf{r}_{ij})$ is a switching function that acts on the modulus of the vector connecting atom $i$ to atom
$j$. The sum over $k$ then runs over all the hydrogen atoms that are specified using using HYDROGEN keyword. $\sigma_{oh}(\mathbf{r}_{ik})$
is a switching function that acts on the modulus of the vector connecting atom $i$ to atom $k$ and $\sigma_{\theta}(\theta_{kij})$
is a switching function that acts on the angle between the vector connecting atoms $i$ and $j$ and the vector connecting atoms $i$ and
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6 changes: 3 additions & 3 deletions src/adjmat/Neighbors.cpp
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Expand Up @@ -31,14 +31,14 @@ nearest atoms to each of the first 100 atoms in the input file:
```plumed
d1: DISTANCE_MATRIX GROUP=1-100
n: NEIGHBOURS ARG=d1 NLOWEST=6
n: NEIGHBORS ARG=d1 NLOWEST=6
```
Alternatively, if you would like to use a CONTACT_MATRIX to do something similar you would do the following:
```plumed
d1: CONTACT_MATRIX GROUP=1-100 SWITCH={RATIONAL R_0=0.5}
n: NEIGHBOURS ARG=c1 NHIGHEST=6
n: NEIGHBORS ARG=c1 NHIGHEST=6
```
This command is useful for implementing alternatives to the symmatry functions that are defined by the shortcuts
Expand All @@ -48,7 +48,7 @@ this coordination sphere contains only the four nearest atoms. You can implemen
```plumed
d1: DISTANCE_MATRIX GROUP=1-100 COMPONENTS
n: NEIGHBOURS ARG=d1 NLOWEST=4
n: NEIGHBORS ARG=d1 NLOWEST=4
f: CUSTOM ARG=n,d1.x,d1.y,d1.z,d1.w VAR=w,x,y,z,r PERIODIC=NO FUNC=w*(((x+y+z)/r)^3+((x-y-z)/r)^3+((-x+y-z)/r)^3+((-x-y+z)/r)^3)
ones: ONES SIZE=100
ucv: MATRIX_VECTOR_FUNCTION ARG=f,ones
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2 changes: 1 addition & 1 deletion src/adjmat/TopologyMatrix.cpp
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Expand Up @@ -51,7 +51,7 @@ In this expression $s_1$ and $s_2$ are switching functions, while $\mathbf{r}_{l
We then calculate the density for a grid of $M$ points along the vector connecting atom $i$ and atom $j$ using and find the maximum density on this grid using:
$$
\rho_{ij} = \max_{m \in M} \left[ \frac{M}{d_\textrm{max}} \sum_k f(\mathbf{r}_{ik}, \mathbf{r}_{ij}) \int_{(m-1)_d_{\textrm{max}}/M}^{ md_{\textrm{max}} /M } \textrm{d}x K\left( x - \mathbf{r}_{ks} \cdot \mathbf{r}_{ij}} / | \mathbf{r}_{ks} | \right) \right]
\rho_{ij} = \max_{m \in M} \left[ \frac{M}{d_\textrm{max}} \sum_k f(\mathbf{r}_{ik}, \mathbf{r}_{ij}) \int_{(m-1)d_{\textrm{max}}/M}^{ md_{\textrm{max}} /M } \textrm{d}x K\left( x - \mathbf{r}_{ks} \cdot \mathbf{r}_{ij}} / | \mathbf{r}_{ks} | \right) \right]
$$
where $d_\textrm{max}$ is the `D_MAX` parameter of the switching function $s_3$ that appears in the next equation, $K$ is a kernal function and $s$ is used to represent a point in space that is $d_\textrm{max}$ from atom $j$ along the vector connecting atom $j$ to atom $i$.
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2 changes: 1 addition & 1 deletion src/adjmat/TorsionsMatrix.cpp
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Expand Up @@ -50,7 +50,7 @@ around the vector connecting the corresponding atomic positions that are specifi
You can also calculate a matrix of torsional angles between two different groups of molecules by using an input like the one below:
```plmed
```plumed
pA: PLANE ATOMS1=1,2,3 ATOMS2=11,12,13
sA: VSTACK ARG=pA.x,pA.y pA.z
pB: PLANE ATOMS1=21,22,23 ATOMS2=31,32,33 ATOMS3=41,42,43
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Found broken examples in automatic/ANGLES.tmp
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