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Commit e7d11e23 authored by carlocamilloni's avatar carlocamilloni
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secondary structures: more tests

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regtest/secondarystructure/rt32/forces.reference 0 → 100644
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regtest/secondarystructure/rt32/plumed.dat
+ 2
− 0
View file @ e7d11e23
...@@ -9,3 +9,5 @@ DUMPDERIVATIVES ARG=a2.*,a2num.* FILE=derivatives1 FMT=%8.4f STRIDE=1 ...@@ -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} 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 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 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
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