DENSITY SPECIES=5 LABEL=d1
CAVITY DATA=d1 ATOMS=1-4 SIGMA=0.1 LABEL=cav

DENSITY SPECIES=5 LABEL=d1num
CAVITY DATA=d1num ATOMS=1-4 SIGMA=0.1 NUMERICAL_DERIVATIVES LABEL=cavnum

PRINT ARG=cav FILE=colvar 
DUMPDERIVATIVES ARG=cav,cavnum FILE=derivatives FMT=%8.4f
