PCAVARS REFERENCE=reference.pdb TYPE=MULTI-SIMPLE LABEL=pca
#PCAVARS REFERENCE=reference.pdb TYPE=MULTI-SIMPLE NUMERICAL_DERIVATIVES LABEL=pcan
PRINT ARG=pca.* FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=pca.* FILE=deriv FMT=%8.4f

PCAVARS REFERENCE=reference.pdb TYPE=MULTI-OPTIMAL LABEL=pca2
#PCAVARS REFERENCE=reference.pdb TYPE=MULTI-OPTIMAL NUMERICAL_DERIVATIVES LABEL=pca2n
PRINT ARG=pca2.* FILE=colvar2 FMT=%8.4f
DUMPDERIVATIVES ARG=pca2.* FILE=deriv2 FMT=%8.4f
