Project ID: plumID:21.030
Source: plumed-nest/npm/cn.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
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#! vim:ft=plumed
# coordination r1:COMCalculate the center of mass for a group of atoms. More detailsATOMS=10,19 r2:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=35,44 r3:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=55,64 r4:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=75,84 r5:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=95,104 r6:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=115,124 r7:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=135,144 r8:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=155,164 r9:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=175,184 #CG-CH r10:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=195,204 r11:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=215,224 r12:the list of atoms which are involved the virtual atom's definitionCOMCalculate the center of mass for a group of atoms. More detailsATOMS=234,243the list of atoms which are involved the virtual atom's definition
#distances (12*11)/2 = 66 pairs? d1-2:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r2 d1-3:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r3 d1-4:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r4 d1-5:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r5 d1-6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r6 d1-7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r7 d1-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r8 d1-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r9 d1-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r10 d1-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r11 d1-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r1,r12 d2-3:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r3 d2-4:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r4 d2-5:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r5 d2-6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r6 d2-7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r7 d2-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r8 d2-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r9 d2-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r10 d2-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r11 d2-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r2,r12 d3-4:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r4 d3-5:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r5 d3-6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r6 d3-7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r7 d3-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r8 d3-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r9 d3-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r10 d3-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r11 d3-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r3,r12 d4-5:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r5 d4-6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r6 d4-7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r7 d4-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r8 d4-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r9 d4-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r10 d4-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r11 d4-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r4,r12 d5-6:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r6 d5-7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r7 d5-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r8 d5-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r9 d5-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r10 d5-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r11 d5-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r5,r12 d6-7:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r6,r7 d6-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r6,r8 d6-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r6,r9 d6-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r6,r10 d6-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r6,r11 d6-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r6,r12 d7-8:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r7,r8 d7-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r7,r9 d7-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r7,r10 d7-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r7,r11 d7-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r7,r12 d8-9:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r8,r9 d8-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r8,r10 d8-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r8,r11 d8-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r8,r12 d9-10:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r9,r10 d9-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r9,r11 d9-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r9,r12 d10-11:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r10,r11 d10-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r10,r12 d11-12:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=r11,r12the pair of atom that we are calculating the distance between
# coordination c:COORDINATIONCalculate coordination numbers. More detailsGROUPA=r1,r1,r1,r1,r1,r1,r1,r1,r1,r1,r1,r2,r2,r2,r2,r2,r2,r2,r2,r2,r2,r3,r3,r3,r3,r3,r3,r3,r3,r3,r4,r4,r4,r4,r4,r4,r4,r4,r5,r5,r5,r5,r5,r5,r5,r6,r6,r6,r6,r6,r6,r7,r7,r7,r7,r7,r8,r8,r8,r8,r9,r9,r9,r10,r10,r11First list of atomsGROUPB=r2,r3,r4,r5,r6,r7,r8,r9,r10,r11,r12,r3,r4,r5,r6,r7,r8,r9,r10,r11,r12,r4,r5,r6,r7,r8,r9,r10,r11,r12,r5,r6,r7,r8,r9,r10,r11,r12,r6,r7,r8,r9,r10,r11,r12,r7,r8,r9,r10,r11,r12,r8,r9,r10,r11,r12,r9,r10,r11,r12,r10,r11,r12,r11,r12,r12Second 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
# each ring coord 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=r1First list of atomsGROUPB=r4Second 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 c4:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r5Second 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 c5:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r6Second 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 c6:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r7Second 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 c7:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r8Second 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 c8:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r9Second 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 c9:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r10Second 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 c10:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r11Second 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 c11:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r1First list of atomsGROUPB=r12Second 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 c12: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=10 c13:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r4Second 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 c14:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r5Second 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 c15:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r6Second 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 c16:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r7Second 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 c17:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r8Second 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 c18:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r9Second 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 c19:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r10Second 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 c20:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r11Second 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 c21:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r2First list of atomsGROUPB=r12Second 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 c22:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r4Second 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 c23:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r5Second 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 c24:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r6Second 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 c25:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r7Second 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 c26:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r8Second 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 c27:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r9Second 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 c28:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r10Second 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 c29:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r11Second 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 c30:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r3First list of atomsGROUPB=r12Second 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 c31:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r5Second 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 c32:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r6Second 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 c33:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r7Second 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 c34:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r8Second 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 c35:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r9Second 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 c36:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r10Second 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 c37:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r11Second 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 c38:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r4First list of atomsGROUPB=r12Second 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 c39:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r6Second 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 c40:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r7Second 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 c41:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r8Second 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 c42:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r9Second 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 c43:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r10Second 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 c44:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r11Second 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 c45:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r5First list of atomsGROUPB=r12Second 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 c46:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r6First list of atomsGROUPB=r7Second 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 c47:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r6First list of atomsGROUPB=r8Second 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 c48:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r6First list of atomsGROUPB=r9Second 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 c49:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r6First list of atomsGROUPB=r10Second 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 c50:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r6First list of atomsGROUPB=r11Second 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 c51:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r6First list of atomsGROUPB=r12Second 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 c52:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r7First list of atomsGROUPB=r8Second 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 c53:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r7First list of atomsGROUPB=r9Second 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 c54:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r7First list of atomsGROUPB=r10Second 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 c55:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r7First list of atomsGROUPB=r11Second 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 c56:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r7First list of atomsGROUPB=r12Second 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 c57:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r8First list of atomsGROUPB=r9Second 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 c58:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r8First list of atomsGROUPB=r10Second 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 c59:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r8First list of atomsGROUPB=r11Second 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 c60:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r8First list of atomsGROUPB=r12Second 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 c61:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r9First list of atomsGROUPB=r10Second 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 c62:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r9First list of atomsGROUPB=r11Second 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 c63:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r9First list of atomsGROUPB=r12Second 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 c64:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r10First list of atomsGROUPB=r11Second 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 c65:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r10First list of atomsGROUPB=r12Second 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 c66:The frequency with which we are updating the atoms in the neighbor listCOORDINATIONCalculate coordination numbers. More detailsGROUPA=r11First list of atomsGROUPB=r12Second 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