# break PBC:
f: FIXEDATOM AT=6.5,6.5,6.5
WRAPAROUND ATOMS=1-22 AROUND=f

# wrong:
PCAVARS REFERENCE=reference.pdb TYPE=SIMPLE LABEL=pcawrong NOPBC
PRINT ARG=pcawrong.* FILE=wrongcolvar FMT=%8.4f

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