Project ID: plumID:23.007
Source: plumed-nest/nrpe3/cn.dat
Originally used with PLUMED version: 2.4.2
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
r1:COMCalculate the center of mass for a group of atoms. More detailsATOMS=13,22 #res 1 and 10 agg in trial 1 r2:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=41,50 r3:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=63,72the list of atoms which are involved the virtual atom's definition
c:COORDINATIONCalculate coordination numbers. More detailsGROUPA=r1,r1,r2First list of atomsGROUPB=r2,r3,r3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=0.5The r_0 parameter of the switching functionNN=8The n parameter of the switching functionMM=12The m parameter of the switching function; 0 implies 2*NNNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=0.75The cutoff for the neighbor listNL_STRIDE=10The frequency with which we are updating the atoms in the neighbor listPAIRPair only 1st element of the 1st group with 1st element in the second, etc
c1:COORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=0.5The r_0 parameter of the switching functionNN=8The n parameter of the switching functionMM=12The m parameter of the switching function; 0 implies 2*NNNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=0.75The cutoff for the neighbor listNL_STRIDE=10 c2:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=0.5The r_0 parameter of the switching functionNN=8The n parameter of the switching functionMM=12The m parameter of the switching function; 0 implies 2*NNNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=0.75The cutoff for the neighbor listNL_STRIDE=10 c3:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=0.5The r_0 parameter of the switching functionNN=8The n parameter of the switching functionMM=12The m parameter of the switching function; 0 implies 2*NNNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=0.75The cutoff for the neighbor listNL_STRIDE=10The frequency with which we are updating the atoms in the neighbor list