MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
WHOLEMOLECULES ENTITY0=1-111

protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
solva: EEFSOLV ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2
solvn: EEFSOLV NUMERICAL_DERIVATIVES ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2

DUMPDERIVATIVES ARG=solva FILE=DERIV_A FMT=%6.1f
DUMPDERIVATIVES ARG=solvn FILE=DERIV_N FMT=%6.1f

BIASVALUE ARG=solva

PRINT ARG=solva FILE=SOLV

ENDPLUMED
