diff --git a/src/analysis/ClassicalMultiDimensionalScaling.cpp b/src/analysis/ClassicalMultiDimensionalScaling.cpp index 11905a0cc41b0b45096f7ee9c729b47bf1cb1b93..472ee4a54c447110a6d5dabdc7e9755f487d4ddb 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 532385c01352edfab712ecad38b43ff7e1467157..49a26259ae72657470b929e91bc110ae4ce296ea 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. \verbatim -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 \endverbatim 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 2ba3fae9c228f7733e5a66504b5fd804acd51743..b1a8ed340c58a32d93d33dcfa8d20140e48ccd26 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