PLANES ...
MOL1=9,10,11
MOL2=89,90,91
MOL3=473,474,475
MOL4=1161,1162,1163
MOL5=1521,1522,1523
MOL6=1593,1594,1595 
MOL7=1601,1602,1603
MOL8=2201,2202,2203
VMEAN
LABEL=m3
... PLANES

PLANES ...
MOL1=9,10,11
MOL2=89,90,91
MOL3=473,474,475
MOL4=1161,1162,1163
MOL5=1521,1522,1523
MOL6=1593,1594,1595
MOL7=1601,1602,1603
MOL8=2201,2202,2203
VMEAN
NUMERICAL_DERIVATIVES
LABEL=m3n
... PLANES

DUMPDERIVATIVES ARG=m3.*,m3n.* FILE=deriv2 FMT=%8.4f

s2: SMAC SPECIES=m3 LOWMEM KERNEL1={GAUSSIAN CENTER=0 SIGMA=0.480} KERNEL2={GAUSSIAN CENTER=pi SIGMA=0.480} SWITCH={RATIONAL R_0=0.6} MORE_THAN={RATIONAL R_0=0.7} SWITCH_COORD={EXP R_0=3.0}
# s2num: SMAC SPECIES=m3 KERNEL1={GAUSSIAN CENTER=0 SIGMA=0.480} KERNEL2={GAUSSIAN CENTER=pi SIGMA=0.480} SWITCH={RATIONAL R_0=0.6} MORE_THAN={RATIONAL R_0=0.7} SWITCH_COORD={EXP R_0=3.0} NUMERICAL_DERIVATIVES

PRINT ARG=s2.* FILE=colv FMT=%8.4f
DUMPDERIVATIVES ARG=s2.* FILE=deriv FMT=%8.4f

s3: POLYMER_ANGLES SPECIES=m3 LOWMEM SWITCH={RATIONAL R_0=0.6} MEAN

r: RESTRAINT ARG=s3.* AT=3 KAPPA=10

PRINT ARG=s3.* FILE=colv2 FMT=%8.4f 
