MOLINFO MOLTYPE=protein STRUCTURE=M1d.pdb

TORSIONS ...
   ATOMS1=@psi-2
   ATOMS2=@psi-3
   ATOMS3=@psi-4
   LABEL=psi
... TORSIONS

TORSIONS ...
   ATOMS1=@phi-2
   ATOMS2=@phi-3
   ATOMS3=@phi-4
   LABEL=phi
... TORSIONS

DUMPMULTICOLVAR DATA=psi FILE=psi.xyz
DUMPMULTICOLVAR DATA=phi FILE=phi.xyz

PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN1={COMPONENT=1} HISTOGRAM={GAUSSIAN NBINS=2 LOWER=0.0 UPPER=0.5 COMPONENT=2 SMEAR=0.1} HIGHEST={COMPONENT=4} MOMENTS1={MOMENTS=2-3 COMPONENT=1} MOMENTS2={MOMENTS=2-3 COMPONENT=5} REGULARISE=0.0 LABEL=p
# PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN1={COMPONENT=1} HISTOGRAM={GAUSSIAN NBINS=2 LOWER=0.0 UPPER=0.5 COMPONENT=2} HIGHEST={COMPONENT=4} MOMENTS1={MOMENTS=2-3 COMPONENT=1} MOMENTS2={MOMENTS=2-3 COMPONENT=5} NUMERICAL_DERIVATIVES REGULARISE=0.0 LABEL=pn

PRINT ARG=p.* FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=p.* FILE=deriv FMT=%8.4f

