Project ID: plumID:22.004
Source: input_files/Claisen_reaction/2_Sampling/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
UNITSThis command sets the internal units for the code. More detailsLENGTH=Athe units of lengthsCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 a_1_2 : a_1_3The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_4The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_5The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_6The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_7The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_8The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_1_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=1First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_2_3COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_4The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_5The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_6The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_7The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_8The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_2_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=2First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_3_4COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_5The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_6The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_7The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_8The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_3_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=3First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_4_5COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_6The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_7The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_8The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_4_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=4First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_5_6COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_7The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_8The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_5_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=5First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_6_7COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_8The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_6_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=6First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_7_8COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_7_9The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_7_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_7_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_7_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_7_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_7_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=7First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_8_9COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=8First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_8_10The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=8First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_8_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=8First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_8_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=8First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_8_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=8First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_8_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=8First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_9_10COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=9First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_9_11The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=9First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_9_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=9First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_9_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=9First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_9_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=9First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_10_11COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=10First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_10_12The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=10First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_10_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=10First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_10_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=10First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_11_12COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=11First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_11_13The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=11First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_11_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=11First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_12_13COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=12First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 : a_12_14The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=12First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
a_13_14COORDINATIONCalculate coordination numbers. This action has hidden defaults. More detailsGROUPA=13First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=8 :The m parameter of the switching function; 0 implies 2*NN
cv :PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More detailsFILE=torch_cv.ptFilename of the PyTorch compiled modelARG=a_1_2,a_1_3,a_1_4,a_1_5,a_1_6,a_1_7,a_1_8,a_1_9,a_1_10,a_1_11,a_1_12,a_1_13,a_1_14,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,a_2_9,a_2_10,a_2_11,a_2_12,a_2_13,a_2_14,a_3_4,a_3_5,a_3_6,a_3_7,a_3_8,a_3_9,a_3_10,a_3_11,a_3_12,a_3_13,a_3_14,a_4_5,a_4_6,a_4_7,a_4_8,a_4_9,a_4_10,a_4_11,a_4_12,a_4_13,a_4_14,a_5_6,a_5_7,a_5_8,a_5_9,a_5_10,a_5_11,a_5_12,a_5_13,a_5_14,a_6_7,a_6_8,a_6_9,a_6_10,a_6_11,a_6_12,a_6_13,a_6_14,a_7_8,a_7_9,a_7_10,a_7_11,a_7_12,a_7_13,a_7_14,a_8_9,a_8_10,a_8_11,a_8_12,a_8_13,a_8_14,a_9_10,a_9_11,a_9_12,a_9_13,a_9_14,a_10_11,a_10_12,a_10_13,a_10_14,a_11_12,a_11_13,a_11_14,a_12_13,a_12_14,a_13_14the input for this action is the scalar output from one or more other actions
cv2 :CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=cvthe input to this functionFUNC=x+x^3the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
uw :UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=cv2the arguments on which the bias is actingAT=3.0the positions of the wallKAPPA=1000 lw :the force constant for the wallLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=cv2the arguments on which the bias is actingAT=-3.0the positions of the wallKAPPA=1000the force constant for the wall
opesOPES_METAD_EXPLORE...On-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. This action has hidden defaults. More detailsARG=cv2the input for this action is the scalar output from one or more other actionsPACE=1000the frequency for kernel depositionBARRIER=250the free energy barrier to be overcomeTEMP=300.0 ... :temperaturePrint quantities to a file. More detailsARG=cv2.*,opes.*,uw.bias,lw.biasthe input for this action is the scalar output from one or more other actionsFILE=colvarthe name of the file on which to output these quantitiesSTRIDE=20the frequency with which the quantities of interest should be output