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Commit 5daf1c92 authored by Giovanni Bussi's avatar Giovanni Bussi
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lepton regtest

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regtest/basic/rt13-lepton/COLVAR.reference 0 → 100644
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#! FIELDS time t1 t2 t3 cc1 cc2 cc3 all
#! SET min_t1 -pi
#! SET max_t1 pi
#! SET min_t2 -pi
#! SET max_t2 pi
#! SET min_t3 -pi
#! SET max_t3 pi
0.000000 -1.69727 -1.69727 0.25617 2.18345 0.00000 5.76145 0.80109
0.050000 -1.81921 -1.81921 0.29414 2.49031 0.00000 6.61905 0.96085
0.100000 -1.92318 -1.92318 0.32805 2.77543 0.00000 7.39721 1.10906
0.150000 -2.02490 -2.02490 0.36930 3.07533 0.00000 8.20048 1.26588
0.200000 -2.11789 -2.11789 0.41443 3.36757 0.00000 8.97091 1.41952
regtest/basic/rt13-lepton/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/basic/rt13-lepton/config 0 → 100644
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type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
extra_files="../../trajectories/trajectory.xyz"
# this tells plumed to use lepton as a matheval replacement:
export PLUMED_USE_LEPTON=yes
regtest/basic/rt13-lepton/forces.reference 0 → 100644
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regtest/basic/rt13-lepton/plumed.dat 0 → 100644
+ 23
− 0
View file @ 5daf1c92
g1: GROUP ATOMS=1-10
c1: CENTER ATOMS=g1
t1: TORSION ATOMS=1,6,10,15
t2: TORSION VECTOR1=6,1 AXIS=6,10 VECTOR2=10,15
t3: TORSION VECTOR1=6,1 AXIS=20,7 VECTOR2=10,c1
cc1: MATHEVAL ARG=t1,t2,t3 FUNC=x^2+y+0*z+1 PERIODIC=NO
cc2: MATHEVAL ARG=t1,t2,t3 FUNC=0*x^3+0*y^3+0*z^3 PERIODIC=NO
cc3: MATHEVAL ARG=t1,t2 FUNC=x^2+y^2 PERIODIC=NO
all: MATHEVAL ARG=t1,t2,t3,cc1,cc2,cc3 VAR=a1,a2,a3,a4,a5,a6 FUNC={ (a1+a2+a3+a4+a5+a6) / 6.0 } PERIODIC=NO
RESTRAINT ARG=all AT=0 SLOPE=1.0
PRINT ...
STRIDE=2
ARG=t1,t2,t3,cc1,cc2,cc3,all
FILE=COLVAR FMT=%6.5f
... PRINT
ENDPLUMED
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