diff --git a/regtest/isdb/rt-cs2backbone/plumed.dat b/regtest/isdb/rt-cs2backbone/plumed.dat index 8191a8b7bdfe4fb3b2a977fb29801c06f6afb68f..206b03b2b59296df7910e3aa87435543edcded62 100644 --- a/regtest/isdb/rt-cs2backbone/plumed.dat +++ b/regtest/isdb/rt-cs2backbone/plumed.dat @@ -14,6 +14,7 @@ RESTRAINT ARG=csa AT=0 KAPPA=0 SLOPE=1.0 PRINT ARG=csa,(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) STRIDE=1 FILE=colvar FMT=%8.4f PRINT ARG=ens.* STRIDE=1 FILE=ecolvar FMT=%8.4f +PRINT ARG=st.sqdevsum,ste.corr FILE=stat STRIDE=1 #csn: CS2BACKBONE ATOMS=1-2612 NRES=176 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT NUMERICAL_DERIVATIVES #DUMPDERIVATIVES ARG=csa,csn FILE=derivatives1 FMT=%8.2f STRIDE=1 diff --git a/regtest/isdb/rt-cs2backbone/stat.reference b/regtest/isdb/rt-cs2backbone/stat.reference new file mode 100644 index 0000000000000000000000000000000000000000..a71d7dfeae1218507c74514bfed93d4909d7fe56 --- /dev/null +++ b/regtest/isdb/rt-cs2backbone/stat.reference @@ -0,0 +1,2 @@ +#! FIELDS time st.sqdevsum ste.corr + 0.000000 2616.873080 0.998722