diff --git a/src/isdb/Metainference.cpp b/src/isdb/Metainference.cpp index 5fd033b84d648d648d79c247c62c558130ca0c0f..5bf3671c6adf639e2f127ef9d16a459168f4ccf3 100644 --- a/src/isdb/Metainference.cpp +++ b/src/isdb/Metainference.cpp @@ -112,7 +112,7 @@ NOISETYPE=MGAUSS PARAMETERS=1.9190,2.9190,3.9190,4.9190 SCALEDATA SCALE0=1 SCALE_MIN=0.1 SCALE_MAX=3 DSCALE=0.01 SIGMA0=0.01 SIGMA_MIN=0.00001 SIGMA_MAX=3 DSIGMA=0.01 -SIGMA_MEAN=0.001 +SIGMA_MEAN0=0.001 LABEL=spe ... METAINFERENCE @@ -124,6 +124,16 @@ a single uncertainty value in a long-tailed gaussian to take into account for ou the data are weighted for the bias applied to other variables of the system. \plumedfile +RDC ... +LABEL=rdc +SCALE=0.0001 +GYROM=-72.5388 +ATOMS1=22,23 +ATOMS2=25,27 +ATOMS3=29,31 +ATOMS4=33,34 +... RDC + cv1: TORSION ATOMS=1,2,3,4 cv2: TORSION ATOMS=2,3,4,5 mm: METAD ARG=cv1,cv2 HEIGHT=0.5 SIGMA=0.3,0.3 PACE=200 BIASFACTOR=8 WALKERS_MPI