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Commit 6d118c76 authored by Jana Pazurikova's avatar Jana Pazurikova
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Close structure - add regtest

parent e39157e2
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include ../../scripts/test.make
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type=driver
arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb "
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p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 EPSILON=0.001 LOG-CLOSE=1 DEBUG-CLOSE=1
p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5 EPSILON=0.001 LOG-CLOSE=1 DEBUG-CLOSE=1
PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.2f
DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.2f
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