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Martin Kurečka
Plumed AlphaFold
Commits
865b2037
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Commit
865b2037
authored
6 years ago
by
carlocamilloni
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Merge branch 'v2.3' into v2.4
parents
d05248d8
623fc970
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src/analysis/ClassicalMultiDimensionalScaling.cpp
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src/analysis/ClassicalMultiDimensionalScaling.cpp
src/analysis/PCA.cpp
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src/analysis/PCA.cpp
src/gridtools/DumpGrid.cpp
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src/gridtools/DumpGrid.cpp
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src/analysis/ClassicalMultiDimensionalScaling.cpp
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@@ -59,7 +59,6 @@ The RMSD distance between atoms 1-256 have moved is used to measure the distance
CLASSICAL_MDS ...
ATOMS=1-256
METRIC=OPTIMAL-FAST
USE_ALL_DATA
NLOW_DIM=2
OUTPUT_FILE=rmsd-embed
... CLASSICAL_MDS
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src/analysis/PCA.cpp
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@@ -64,7 +64,7 @@ The first two principal components will be output to a file called pca-comp.pdb.
will be performed at the end of the simulation.
\plumedfile
PCA METRIC=OPTIMAL ATOMS=1-22 STRIDE=1
USE_ALL_DATA
NLOW_DIM=2 OFILE=pca-comp.pdb
PCA METRIC=OPTIMAL ATOMS=1-22 STRIDE=1 NLOW_DIM=2 OFILE=pca-comp.pdb
\endplumedfile
The following input instructs PLUMED to perform a principal component analysis in which the covariance matrix is calculated from chnages in the six distances
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src/gridtools/DumpGrid.cpp
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@@ -89,7 +89,6 @@ TORSION ATOMS=1,2,3,4 LABEL=r1
TORSION ATOMS=2,3,4,5 LABEL=r2
HISTOGRAM ...
ARG=r1,r2
USE_ALL_DATA
KERNEL=DISCRETE
GRID_MIN=-3.14,-3.14
GRID_MAX=3.14,3.14
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