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plumed.dat input file

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edoapra 2022-05-04 17:37:31 -07:00
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QA/tests/qmd_plumed_xtb_sn2/qmd_plumed_xtb_sn2.plumed.dat Normal file
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# switching on metadynamics and Gaussian parameters
e: ENERGY
d13: DISTANCE ATOMS=1,3
d23: DISTANCE ATOMS=2,3
# 0.3 hills height every 100
METAD ARG=d13 SIGMA=0.3 HEIGHT=0.001 PACE=2 LABEL=meta13
UPPER_WALLS ARG=d13 AT=7.0 KAPPA=100.0 EXP=4. LABEL=uwall
LOWER_WALLS ARG=d13 AT=2.5 KAPPA=100.0 EXP=4. LABEL=lwall
PRINT ...
FILE=COLVAR ARG=* STRIDE=1
... PRINT
ENDPLUMED