diff --git a/src/crystallization/Q3.cpp b/src/crystallization/Q3.cpp index 5a46d1f9c1655c59993d676f19d7dba523279138..e9deaddd559a0e17066f312a422438e0f596bdf7 100644 --- a/src/crystallization/Q3.cpp +++ b/src/crystallization/Q3.cpp @@ -138,7 +138,7 @@ quantity to a file called colvar. \plumedfile Q3 SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=q3 -LOCAL_Q3 ARG=q3 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=lq3 +LOCAL_Q3 SPECIES=q3 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=lq3 PRINT ARG=lq3.mean FILE=colvar \endplumedfile @@ -146,7 +146,7 @@ The following input calculates the distribution of LOCAL_Q3 parameters at any gi \plumedfile Q3 SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=q3 -LOCAL_Q3 ARG=q3 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1} LABEL=lq3 +LOCAL_Q3 SPECIES=q3 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1} LABEL=lq3 PRINT ARG=lq3.* FILE=colvar \endplumedfile @@ -157,7 +157,7 @@ are done with those of all the other atoms in the system. The final quantity is Q3 SPECIESA=1-5 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q3a Q3 SPECIESA=6-64 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q3b -LOCAL_Q3 ARG=q3a,q3b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w3 +LOCAL_Q3 SPECIES=q3a,q3b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w3 PRINT ARG=w3.* FILE=colvar \endplumedfile diff --git a/src/crystallization/Q4.cpp b/src/crystallization/Q4.cpp index e2651dfd099275d16b77b9b0ab8ebe759f622bd7..3f453a3250ddee3dedc7d27e23f6c3b69fe6ee8b 100644 --- a/src/crystallization/Q4.cpp +++ b/src/crystallization/Q4.cpp @@ -138,7 +138,7 @@ quantity to a file called colvar. \plumedfile Q4 SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=q4 -LOCAL_Q4 ARG=q4 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=lq4 +LOCAL_Q4 SPECIES=q4 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=lq4 PRINT ARG=lq4.mean FILE=colvar \endplumedfile @@ -146,7 +146,7 @@ The following input calculates the distribution of LOCAL_Q4 parameters at any gi \plumedfile Q4 SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=q4 -LOCAL_Q4 ARG=q4 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1} LABEL=lq4 +LOCAL_Q4 SPECIES=q4 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1} LABEL=lq4 PRINT ARG=lq4.* FILE=colvar \endplumedfile @@ -157,7 +157,7 @@ are done with those of all the other atoms in the system. The final quantity is Q4 SPECIESA=1-5 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q4a Q4 SPECIESA=6-64 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q4b -LOCAL_Q4 ARG=q4a,q4b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w4 +LOCAL_Q4 SPECIES=q4a,q4b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w4 PRINT ARG=w4.* FILE=colvar \endplumedfile diff --git a/src/crystallization/Q6.cpp b/src/crystallization/Q6.cpp index 57d1dabe98e5edb9b38a00cbfde32eb7454f9607..431f67ed05b406de5bbf13323fa046cc8977a8c8 100644 --- a/src/crystallization/Q6.cpp +++ b/src/crystallization/Q6.cpp @@ -138,7 +138,7 @@ quantity to a file called colvar. \plumedfile Q6 SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=q6 -LOCAL_Q6 ARG=q6 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=lq6 +LOCAL_Q6 SPECIES=q6 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=lq6 PRINT ARG=lq6.mean FILE=colvar \endplumedfile @@ -146,7 +146,7 @@ The following input calculates the distribution of LOCAL_Q6 parameters at any gi \plumedfile Q6 SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=q6 -LOCAL_Q6 ARG=q6 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1} LABEL=lq6 +LOCAL_Q6 SPECIES=q6 SWITCH={RATIONAL D_0=1.3 R_0=0.2} HISTOGRAM={GAUSSIAN LOWER=0.0 UPPER=1.0 NBINS=20 SMEAR=0.1} LABEL=lq6 PRINT ARG=lq6.* FILE=colvar \endplumedfile @@ -157,7 +157,7 @@ are done with those of all the other atoms in the system. The final quantity is Q6 SPECIESA=1-5 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q6a Q6 SPECIESA=6-64 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q6b -LOCAL_Q6 ARG=q4a,q4b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w4 +LOCAL_Q6 SPECIES=q4a,q4b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w4 PRINT ARG=w6.* FILE=colvar \endplumedfile