diff --git a/src/analysis/ClassicalMultiDimensionalScaling.cpp b/src/analysis/ClassicalMultiDimensionalScaling.cpp index 13110527c8b4d694f218d4a1673f6995b240915e..3a3e412578af5578b3d74406e488eaa45e805448 100644 --- a/src/analysis/ClassicalMultiDimensionalScaling.cpp +++ b/src/analysis/ClassicalMultiDimensionalScaling.cpp @@ -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 diff --git a/src/analysis/PCA.cpp b/src/analysis/PCA.cpp index ec9bde7522dfa5accfa698905034596101a49964..c0dfda76cdb8e1cd94819c81475c505541d967c3 100644 --- a/src/analysis/PCA.cpp +++ b/src/analysis/PCA.cpp @@ -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 diff --git a/src/gridtools/DumpGrid.cpp b/src/gridtools/DumpGrid.cpp index 69763fb59f981d16d41b62d86e53af088b2d6378..60924878cf271f96b1a85a97b2198bec07977ca5 100644 --- a/src/gridtools/DumpGrid.cpp +++ b/src/gridtools/DumpGrid.cpp @@ -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