# break PBC:
f: FIXEDATOM AT=5,5,5
WRAPAROUND ATOMS=1-22 AROUND=f
# compute incorrect PCA
wrongpca: PCARMSD AVERAGE=average.pdb EIGENVECTORS=eigenvec.pdb NOPBC
PRINT ARG=wrongpca.* FILE=wrongcolvar FMT=%8.4f STRIDE=10 

### this would be with PLUMED < 2.5
# WHOLEMOLECULES ENTITY0=1-22
# pca: PCARMSD AVERAGE=average.pdb EIGENVECTORS=eigenvec.pdb

#pca-1: PCARMSD AVERAGE=average.pdb EIGENVECTORS=eigenvec1.pdb
#pca-2: PCARMSD AVERAGE=average.pdb EIGENVECTORS=eigenvec1.pdb NUMERICAL_DERIVATIVES
#DUMPDERIVATIVES ARG=pca-1.pca-0,pca-2.pca-0 FILE=check
pca: PCARMSD AVERAGE=average.pdb EIGENVECTORS=eigenvec.pdb
DUMPDERIVATIVES ARG=pca.eig-0 FMT=%8.4f FILE=check
PRINT ARG=pca.* FILE=colvar FMT=%8.4f STRIDE=10 
