diff --git a/regtest/basic/rt34/drmsdx.reference b/regtest/basic/rt34/drmsdx.reference new file mode 100644 index 0000000000000000000000000000000000000000..638a8ce946e40f77f43ccb3d0d00231e25284395 --- /dev/null +++ b/regtest/basic/rt34/drmsdx.reference @@ -0,0 +1,6 @@ +#! FIELDS time drmsdx1 drmsdx2 + 0.000000 1.121735 1.666023 + 0.050000 1.141275 1.646233 + 0.100000 1.120122 1.627603 + 0.150000 1.101672 1.626133 + 0.200000 1.077282 1.633305 diff --git a/regtest/basic/rt34/plumed.dat b/regtest/basic/rt34/plumed.dat index a806f239725c534727640d1170413558c8e5059a..5b2e6840577dbc1a6bde62128730cb0cf8f8f79c 100644 --- a/regtest/basic/rt34/plumed.dat +++ b/regtest/basic/rt34/plumed.dat @@ -4,6 +4,10 @@ drmsdn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NUMERI drmsdnopbc: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC drmsdnopbcn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC NUMERICAL_DERIVATIVES +# additional check with short cutoff +drmsdx1: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=0.1 +drmsdx2: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=0.2 +PRINT ARG=drmsdx1,drmsdx2 FILE=drmsdx PRINT ... STRIDE=10