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Commit c32f536e authored by Omar Valsson's avatar Omar Valsson
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regtest for fes proj

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regtest/ves/rt-le-2d-fesproj/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/ves/rt-le-2d-fesproj/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 "
regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference 0 → 100644
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#! FIELDS phi projection
#! SET min_phi -pi
#! SET max_phi pi
#! SET nbins_phi 100
#! SET periodic_phi true
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regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference 0 → 100644
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#! FIELDS psi projection
#! SET min_psi -pi
#! SET max_psi pi
#! SET nbins_psi 120
#! SET periodic_psi true
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regtest/ves/rt-le-2d-fesproj/plumed.dat 0 → 100644
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# vim:ft=plumed
# To test if projected fes file is outputted if the full fes file is not. Based on rt-le-2d-uniform.
phi: TORSION ATOMS=5,7,9,15 NOPBC
psi: TORSION ATOMS=7,9,15,17 NOPBC
bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
bf2: BF_FOURIER ORDER=4 MINIMUM=-pi MAXIMUM=pi
VES_LINEAR_EXPANSION ...
ARG=phi,psi
BASIS_FUNCTIONS=bf1,bf2
LABEL=ves1
TEMP=300.0
GRID_BINS=100,120
PROJ_ARG1=phi
PROJ_ARG2=psi
... 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
FES_PROJ_OUTPUT=10
TARGETDIST_AVERAGES_FMT=%12.6f
... OPT_AVERAGED_SGD
ENDPLUMED
regtest/ves/rt-le-2d-fesproj/traj.gro 0 → 100644
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