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Commit a352b010 authored by Giovanni Bussi's avatar Giovanni Bussi
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Fixed verbatim -> plumedfile

(@gtribello noticed this is #423)
parent 22075e09
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......@@ -107,11 +107,11 @@ within colvars and functions. One place where this is very useful is when you a
not you have implemented the derivatives of a new collective variables correctly. So for example if
we wanted to do such a test on the distance CV we would employ an input file something like this:
\verbatim
\plumedfile
d1: DISTANCE ATOMS=1,2
d1n: DISTANCE ATOMS=1,2 NUMERICAL_DERIVATIVES
DUMPDERIVATIVES ARG=d1,d1n FILE=derivatives
\endverbatim
\endplumedfile
The first of these two distance commands calculates the analytical derivtives of the distance
while the second calculates these derivatives numerically. Obviously, if your CV is implemented
......@@ -170,12 +170,12 @@ that are available in PLUMED are as follows
In general most of these landmark selection algorithms must be used in tandem with a \ref dissimilaritym "dissimilarity matrix" object as as follows:
\verbatim
\plumedfile
data: COLLECT_FRAMES ARG=d1 STRIDE=1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
OUTPUT_COLVAR_FILE USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks
\endverbatim
\endplumedfile
When landmark selection is performed in this way a weight is ascribed to each of the landmark configurations. This weight is
calculated by summing the weights of all the trajectory frames in each of the landmarks Voronoi polyhedra
......@@ -207,22 +207,22 @@ the following <a href="https://www.youtube.com/watch?v=ofC2qz0_9_A&feature=youtu
Within PLUMED running an input to run a dimensionality reduction algorithm can be as simple as:
\verbatim
\plumedfile
data: COLLECT_FRAMES STRIDE=1 ARG=d1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ss1 NLOW_DIM=2
\endverbatim
\endplumedfile
Where we have to use the \ref EUCLIDEAN_DISSIMILARITIES action here in order to calculate the matrix of dissimilarities between trajectory frames.
We can even throw some landmark selection into this procedure and perform
\verbatim
\plumedfile
data: COLLECT_FRAMES STRIDE=1 ARG=d1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ll2 NLOW_DIM=2
osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=ss1 PROJECTION=smap
\endverbatim
\endplumedfile
Notice here that the final command allows us to caluclate the projections of all the non-landmark points that were collected by the action with
label ss1.
......
......@@ -271,12 +271,12 @@ You are done!
In some case using a custom expression is almost as fast as using a hard-coded
function. For instance, with an input like this one:
\verbatim
\plumedfile
...
c: COORDINATION GROUPA=1-108 GROUPB=1-108 R_0=1
dfast: COORDINATION GROUPA=1-108 GROUPB=1-108 SWITCH={CUSTOM FUNC=1/(1+x2^3) R_0=1}
...
\endverbatim
\endplumedfile
I (GB) obtained the following timings (on a Macbook laptop):
\verbatim
...
......
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