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Commit 094b0540 authored by Gareth Tribello's avatar Gareth Tribello
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Added test of metadynamics with a grid

parent 8bcba885
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#! FIELDS time mu1 vol md.bias
0.000000 0.000 127.933 0.000
0.050000 0.000 127.933 1.000
0.100000 0.000 127.933 1.956
0.150000 0.000 127.933 2.872
0.200000 0.000 127.933 3.752
0.000 0.000000000 127.932640011 0.100000000 0.200000000 1.111111111 10.000
0.050 0.000000000 127.932640011 0.100000000 0.200000000 1.062719798 10.000
0.100 0.000000000 127.932640011 0.100000000 0.200000000 1.018409156 10.000
0.150 0.000000000 127.932640011 0.100000000 0.200000000 0.977680694 10.000
0.200 0.000000000 127.932640011 0.100000000 0.200000000 0.940114294 10.000
../scripts/test.make
\ No newline at end of file
type=driver
# this is to test a different name
arg="--plumed plumed.dat --stride 10 --timestep 0.005 trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
mu1: DIPOLE GROUP=1-10
vol: VOLUME
METAD ARG=mu1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=1.0,130.0 BIASFACTOR=10 GRID_BIN=100,100
PRINT ...
STRIDE=1
ARG=mu1,vol,md.bias
FILE=COLVAR FMT=%6.3f
... PRINT
FLUSH STRIDE=100
ENDPLUMED
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