diff --git a/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference b/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference index 2e093c7e02..8224042792 100644 --- a/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference +++ b/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference @@ -1,4 +1,4 @@ -#! FIELDS time b.lessthan brf.lessthan br.lessthan p.lessthan prf.lessthan pr.lessthan sum +#! FIELDS time b_lessthan brf_lessthan br_lessthan p_lessthan prf_lessthan pr_lessthan sum 0.000000 0.0607 0.1654 0.1654 0.2681 0.1425 0.1425 0.3287 0.050000 0.0000 42.5600 42.5600 14.6579 4.1424 4.1424 14.6579 0.100000 0.0188 34.0262 34.0262 13.0049 3.2851 3.2851 13.0238 diff --git a/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference b/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference index cbb160398c..27c89ca644 100644 --- a/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference +++ b/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference @@ -1,4 +1,4 @@ -#! FIELDS time b.lessthan brf.lessthan br.lessthan p.lessthan prf.lessthan pr.lessthan sum @8.bias @8.force2 +#! FIELDS time b_lessthan brf_lessthan br_lessthan p_lessthan prf_lessthan pr_lessthan sum r.bias r.force2 0.000000 -0.3893763023 -0.1653910914 -0.1653910914 -0.5967893540 -0.1425260828 -0.1425260828 -0.3287218854 0.0000000000 0.0000000000 0.050000 -14.6578542139 -42.5600014141 -42.5600014141 -29.3157084279 -4.1424316083 -4.1424316083 -14.6578542139 0.0000000000 0.0000000000 0.100000 -13.0426114706 -34.0261914601 -34.0261914601 -26.0287209912 -3.2850812434 -3.2850812434 -13.0237774873 0.0000000000 0.0000000000 diff --git a/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat b/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat index 4fc2b04fd5..1985091b07 100644 --- a/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat +++ b/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat @@ -7,9 +7,9 @@ PARABETARMSD RESIDUES=all TYPE=OPTIMAL-FAST STRANDS_CUTOFF=1.0 LESS_THAN={RATION PARABETARMSD RESIDUES=all TYPE=OPTIMAL STRANDS_CUTOFF=1.0 LESS_THAN={RATIONAL R_0=0.1 NN=8 MM=12 NOSTRETCH} LABEL=pr COMBINE ARG=b.lessthan,p.lessthan PERIODIC=NO LABEL=sum -RESTRAINT ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum KAPPA=1.,1.,1.,1,1,1,1 AT=0,0,0,0,0,0,0 SLOPE=0,0,0,0,0,0,0 +r: RESTRAINT ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum KAPPA=1.,1.,1.,1,1,1,1 AT=0,0,0,0,0,0,0 SLOPE=0,0,0,0,0,0,0 -DUMPFORCES ARG=* FILE=forces STRIDE=1 +DUMPFORCES ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum,r.* FILE=forces STRIDE=1 PRINT ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum STRIDE=1 FILE=colvar FMT=%8.4f