From e7d11e236feb76f26cfe2925e0621762f113cc50 Mon Sep 17 00:00:00 2001 From: carlocamilloni Date: Sat, 8 Dec 2018 14:44:50 +0100 Subject: [PATCH] secondary structures: more tests --- .../secondarystructure/rt32/forces.reference | 1608 +++++++++++++++++ regtest/secondarystructure/rt32/plumed.dat | 2 + 2 files changed, 1610 insertions(+) create mode 100644 regtest/secondarystructure/rt32/forces.reference diff --git a/regtest/secondarystructure/rt32/forces.reference b/regtest/secondarystructure/rt32/forces.reference new file mode 100644 index 0000000000..d81ce0be9a --- /dev/null +++ b/regtest/secondarystructure/rt32/forces.reference @@ -0,0 +1,1608 @@ +132 + 5.921159 1.066734 0.498768 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X -0.085803 -0.014729 0.087712 +X 0.000000 0.000000 0.000000 +X -0.014252 0.128582 0.126401 +X 0.000000 0.000000 0.000000 +X 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a/regtest/secondarystructure/rt32/plumed.dat +++ b/regtest/secondarystructure/rt32/plumed.dat @@ -9,3 +9,5 @@ DUMPDERIVATIVES ARG=a2.*,a2num.* FILE=derivatives1 FMT=%8.4f STRIDE=1 ANTIBETARMSD RESIDUES=3-5,8-10 STYLE=inter TYPE=OPTIMAL LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} LABEL=b2 ANTIBETARMSD RESIDUES=3-5,8-10 STYLE=inter TYPE=OPTIMAL LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} NUMERICAL_DERIVATIVES LABEL=b2num DUMPDERIVATIVES ARG=b2.*,b2num.* FILE=derivatives2 FMT=%8.3f STRIDE=1 +RESTRAINT ARG=b.lessthan,p.lessthan,a.lessthan,a2,b2.lessthan AT=0,1,2,3,4 KAPPA=1,2,3,4,5 SLOPE=5,4,3,2,1 +