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Commit 70aed530 authored by Omar Valsson's avatar Omar Valsson
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Legender scaled 2D regtest

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regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference 0 → 100644
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regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference 0 → 100644
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#! FIELDS time phi psi ves1.bias
#! SET min_phi -pi
#! SET max_phi pi
#! SET min_psi -pi
#! SET max_psi pi
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9.000000 -2.242 2.606 -1.473
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15.000000 -2.599 2.668 1.844
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17.000000 -1.379 1.158 27.911
18.000000 -1.677 0.908 24.163
19.000000 -1.524 1.262 28.328
20.000000 -1.200 0.953 26.456
regtest/ves/rt-le-2d-legendre-scaled-welltempered/config 0 → 100644
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plumed_modules=ves
type=driver
arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f "
regtest/ves/rt-le-2d-legendre-scaled-welltempered/forces.reference 0 → 100644
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regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference 0 → 100644
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regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference 0 → 100644
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regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat 0 → 100644
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# vim:ft=plumed
phi: TORSION ATOMS=5,7,9,15 NOPBC
psi: TORSION ATOMS=7,9,15,17 NOPBC
phi2: COMBINE ARG=phi PERIODIC=NO
psi2: COMBINE ARG=psi PERIODIC=NO
bf1: BF_LEGENDRE ORDER=10 MINIMUM=-pi MAXIMUM=pi SCALED
bf2: BF_LEGENDRE ORDER=8 MINIMUM=-pi MAXIMUM=pi SCALED
td1: TD_WELLTEMPERED BIASFACTOR=10
VES_LINEAR_EXPANSION ...
ARG=phi2,psi2
BASIS_FUNCTIONS=bf1,bf2
LABEL=ves1
TEMP=300.0
GRID_BINS=100,100
TARGET_DISTRIBUTION=td1
... VES_LINEAR_EXPANSION
# NOTE: These parameters do not reflect parameters used in real simulations!
# This is only for testing!
#
OPT_AVERAGED_SGD ...
BIAS=ves1
STRIDE=1000
LABEL=o1
STEPSIZE=1.0
COEFFS_FILE=coeffs.data
COEFFS_OUTPUT=1
COEFFS_FMT=%12.6f
GRADIENT_FILE=gradient.data
GRADIENT_OUTPUT=1
GRADIENT_FMT=%12.6f
HESSIAN_FILE=hessian.data
HESSIAN_OUTPUT=1
HESSIAN_FMT=%12.6f
FES_OUTPUT=10
BIAS_OUTPUT=10
TARGETDIST_STRIDE=1
TARGETDIST_OUTPUT=10
TARGETDIST_AVERAGES_OUTPUT=1
TARGETDIST_AVERAGES_FMT=%12.6f
... OPT_AVERAGED_SGD
PRINT ...
STRIDE=500
ARG=phi,psi,ves1.bias
FILE=colvar.data FMT=%6.3f
... PRINT
ENDPLUMED
regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro 0 → 100644
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