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Commit d0b9cf05 authored by Giovanni Bussi's avatar Giovanni Bussi
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Regtest GRID_SPARSE

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d1: DISTANCE ATOMS=1,10 d1: DISTANCE ATOMS=1,10
vol: VOLUME vol: VOLUME
METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f GRID_SPARSE
METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md1 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=50,300 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h1 METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md1 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=50,300 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h1 GRID_SPARSE
METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md2 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h2 METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md2 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_SPACING=0.02,0.1 FMT=%14.6f FILE=h2 GRID_SPARSE
METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md3 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 FMT=%14.6f FILE=h3 METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md3 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 FMT=%14.6f FILE=h3 GRID_SPARSE
# this is doubling the force # this is doubling the force
# (to test TAU) # (to test TAU)
METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX GRID_SPARSE
PRINT ... PRINT ...
STRIDE=1 STRIDE=1
......
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