Project ID: plumID:25.004
Source: HNNH_formation_flooding/plumed.dat
Originally used with PLUMED version: 2.9
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
# vim: ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=0.001
The UNITS action with label calculates somethingHtotThe GROUP action with label Htot calculates the following quantities:| Quantity | Type | Description |
| Htot | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=5,6,7,8,9,10,11,12,17,18,19,20,21,22,23,24,29,30,31,32,33,34,35,36,41,42,43,44,45,46,47,48,53,54,55,56,57,58,59,60,65,66,67,68,69,70,71,72,77,78,79,80,81,82,83,84,89,90,91,92,93,94,95,96,101,102,103,104,105,106,107,108,113,114,115,116,117,118,119,120,125,126,127,128,129,130,131,132,137,138,139,140,141,142,143,144,149,150,151,152,153,154,155,156,161,162,163,164,165,166,167,172,173,174,175,176,177,178,179,184,185,186,187,188,189,190,191,196,197,198,199,200,201,202,203,208,209,210,211,212,213,214,215,220,221,222,223,224,225,226,227,232,233,234,235,236,237,238,239,244,245,246,247,248,249,250,251,256,257,258,259,260,261,262,263,268,269,270,271,272,273,274,275,280,281,282,283,284,285,286,287,292,293,294,295,296,297,298,299,304,305,306,307,308,309,310,311,316,317,318,319,320,321,322,323,328,329,330,331,332,333,334,335,340,341,342,343,344,345,346,347,352,353,354,355,356,357,358,359,364,365,366,367,368,369,370,371,376,377,378,379,380,381,382,383,388,389,390,391,392,393,394,395,400,401,402,403,404,405,406,407,412,413,414,415,416,417,418,423,424,425,426,427,428,429,430,435,436,437,438,439,440,441,442,447,448,449,450,451,452,453,454,459,460,461,462,463,464,465,466,471,472,473,474,475,476,477,478,483,484,485,486,487,488,489,490,495,496,497,498,499,500,501,502,507,508,509,510,511,512,513,514,519,520,521,522,523,524,525,526,531,532,533,534,535,536,537,538,543,544,545,546,547,548,549,550,555,556,557,558,559,560,561,562,567,568,569,570,571,572,573,574,579,580,581,582,583,584,585,586,591,592,593,594,595,596,597,598,603,604,605,606,607,608,609,610,615,616,617,618,619,620,621,622,627,628,629,630,631,632,633,634,639,640,641,642,643,644,645,646,651,652,653,654,655,656,657,658,663,664,665,666,667,668,669,670,675,676,677,678,679,680,681,682,687,688,689,690,691,692,693,694,699,700,701,702,703,704,705,706,711,712,713,714,715,716,717,718,723,724,725,726,727,728,729,730,735,736,737,738,739,740,741,742,747,748,749,750,751,752,753,754
HThe GROUP action with label H calculates the following quantities:| Quantity | Type | Description |
| H | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=Htot REMOVEremove these atoms from the list=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,503,504,505,506,507,508,509,510,511,512,513,514,515,516,517,518,519,520,521,522,523,524,525,526,587,588,589,590,591,592,593,594,595,596,597,598,599,600,601,602,603,604,605,606,607,608,609,610,671,672,673,674,675,676,677,678,679,680,681,682,683,684,685,686,687,688,689,690,691,692,693,694
HrThe GROUP action with label Hr calculates the following quantities:| Quantity | Type | Description |
| Hr | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=H REMOVEremove these atoms from the list=60
BasupThe GROUP action with label Basup calculates the following quantities:| Quantity | Type | Description |
| Basup | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=73,74,75,76,157,158,159,160,240,241,242,243,324,325,326,327,408,409,410,411,491,492,493,494,575,576,577,578,659,660,661,662,743,744,745,746
N2The GROUP action with label N2 calculates the following quantities:| Quantity | Type | Description |
| N2 | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=755,756
c1The COORDINATIONNUMBER action with label c1 calculates the following quantities:| Quantity | Type | Description |
| c1 | vector | the coordination numbers of the specified atoms |
| c1_max | scalar | the maximum colvar |
: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut and it has hidden defaults. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=756 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=H R_0The r_0 parameter of the switching function=2.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=12 MAXcalculate the maximum value={BETA=0.05}
c1: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut and uses the defaults shown here. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=756 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=H R_0The r_0 parameter of the switching function=2.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=12 MAXcalculate the maximum value={BETA=0.05} D_0 The d_0 parameter of the switching function=0.0
# c1: COORDINATIONNUMBER SPECIESA=756 SPECIESB=H R_0=2.0 NN=6 MM=12 MAX={BETA=0.05}
c1_grpThe GROUP action with label c1_grp calculates the following quantities:| Quantity | Type | Description |
| c1_grp | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=756
c1_matThe CONTACT_MATRIX action with label c1_mat calculates the following quantities:| Quantity | Type | Description |
| c1_mat | matrix | a matrix containing the weights for the bonds between each pair of atoms |
: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPAwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPB=756 GROUPBwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPA=H R_0The r_0 parameter of the switching function=2.0 D_0 The d_0 parameter of the switching function=0.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=12
c1_onesThe CONSTANT action with label c1_ones calculates the following quantities:| Quantity | Type | Description |
| c1_ones | vector | the constant value that was read from the plumed input |
: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=358
c1The MATRIX_VECTOR_PRODUCT action with label c1 calculates the following quantities:| Quantity | Type | Description |
| c1 | vector | the vector that is obtained by taking the product between the matrix and the vector that were input |
: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=c1_mat,c1_ones
c1_caverageThe MEAN action with label c1_caverage calculates the following quantities:| Quantity | Type | Description |
| c1_caverage | scalar | the mean of all the elements in the input vector |
: MEANCalculate the arithmetic mean of the elements in a vector More details ARGthe values input to this function=c1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
c1_me_maxThe CUSTOM action with label c1_me_max calculates the following quantities:| Quantity | Type | Description |
| c1_me_max | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=c1 FUNCthe function you wish to evaluate=exp(x/0.05) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
c1_mec_maxThe SUM action with label c1_mec_max calculates the following quantities:| Quantity | Type | Description |
| c1_mec_max | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=c1_me_max PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
c1_maxThe CUSTOM action with label c1_max calculates the following quantities:| Quantity | Type | Description |
| c1_max | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=c1_mec_max FUNCthe function you wish to evaluate=0.05*log(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- c2The COORDINATIONNUMBER action with label c2 calculates the following quantities:| Quantity | Type | Description |
| c2 | vector | the coordination numbers of the specified atoms |
| c2_max | scalar | the maximum colvar |
: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut and it has hidden defaults. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=755 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=H R_0The r_0 parameter of the switching function=2.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=12 MAXcalculate the maximum value={BETA=0.05}
c2: COORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of This action is a shortcut and uses the defaults shown here. More details SPECIESAthe list of atoms for which the symmetry function is being calculated=755 SPECIESBthe list of atoms that can be in the environments of each of the atoms for which the symmetry function is being calculated=H R_0The r_0 parameter of the switching function=2.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=12 MAXcalculate the maximum value={BETA=0.05} D_0 The d_0 parameter of the switching function=0.0
# c2: COORDINATIONNUMBER SPECIESA=755 SPECIESB=H R_0=2.0 NN=6 MM=12 MAX={BETA=0.05}
c2_grpThe GROUP action with label c2_grp calculates the following quantities:| Quantity | Type | Description |
| c2_grp | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=755
c2_matThe CONTACT_MATRIX action with label c2_mat calculates the following quantities:| Quantity | Type | Description |
| c2_mat | matrix | a matrix containing the weights for the bonds between each pair of atoms |
: CONTACT_MATRIXAdjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details GROUPAwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPB=755 GROUPBwhen you are calculating the adjacency matrix between two sets of atoms this keyword is used to specify the atoms along with the keyword GROUPA=H R_0The r_0 parameter of the switching function=2.0 D_0 The d_0 parameter of the switching function=0.0 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=12
c2_onesThe CONSTANT action with label c2_ones calculates the following quantities:| Quantity | Type | Description |
| c2_ones | vector | the constant value that was read from the plumed input |
: ONESCreate a constant vector with all elements equal to one More details SIZEthe number of ones that you would like to create=358
c2The MATRIX_VECTOR_PRODUCT action with label c2 calculates the following quantities:| Quantity | Type | Description |
| c2 | vector | the vector that is obtained by taking the product between the matrix and the vector that were input |
: MATRIX_VECTOR_PRODUCTCalculate the product of the matrix and the vector More details ARGthe label for the matrix and the vector/scalar that are being multiplied=c2_mat,c2_ones
c2_caverageThe MEAN action with label c2_caverage calculates the following quantities:| Quantity | Type | Description |
| c2_caverage | scalar | the mean of all the elements in the input vector |
: MEANCalculate the arithmetic mean of the elements in a vector More details ARGthe values input to this function=c2 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
c2_me_maxThe CUSTOM action with label c2_me_max calculates the following quantities:| Quantity | Type | Description |
| c2_me_max | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=c2 FUNCthe function you wish to evaluate=exp(x/0.05) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
c2_mec_maxThe SUM action with label c2_mec_max calculates the following quantities:| Quantity | Type | Description |
| c2_mec_max | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=c2_me_max PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
c2_maxThe CUSTOM action with label c2_max calculates the following quantities:| Quantity | Type | Description |
| c2_max | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=c2_mec_max FUNCthe function you wish to evaluate=0.05*log(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input ---
dNH1The DISTANCES action with label dNH1 calculates the following quantities:| Quantity | Type | Description |
| dNH1 | vector | the DISTANCES between the each pair of atoms that were specified |
| dNH1_min | scalar | the minimum colvar |
: DISTANCESCalculate the distances between multiple piars of atoms This action is a shortcut. More details GROUPACalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=756 GROUPBCalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=H MINcalculate the minimum value={BETA=20.0}
# dNH1: DISTANCES GROUPA=756 GROUPB=H MIN={BETA=20.0}
dNH1The DISTANCE action with label dNH1 calculates the following quantities:| Quantity | Type | Description |
| dNH1 | vector | the DISTANCE for each set of specified atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMS1the pair of atom that we are calculating the distance between=756,29 ATOMS2the pair of atom that we are calculating the distance between=756,30 ATOMS3the pair of atom that we are calculating the distance between=756,31 ATOMS4the pair of atom that we are calculating the distance between=756,32 ATOMS5the pair of atom that we are calculating the distance between=756,33
dNH1_me_minThe CUSTOM action with label dNH1_me_min calculates the following quantities:| Quantity | Type | Description |
| dNH1_me_min | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH1 FUNCthe function you wish to evaluate=exp(20.0/x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dNH1_mec_minThe SUM action with label dNH1_mec_min calculates the following quantities:| Quantity | Type | Description |
| dNH1_mec_min | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=dNH1_me_min PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dNH1_minThe CUSTOM action with label dNH1_min calculates the following quantities:| Quantity | Type | Description |
| dNH1_min | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH1_mec_min FUNCthe function you wish to evaluate=20.0/log(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- dNH2The DISTANCES action with label dNH2 calculates the following quantities:| Quantity | Type | Description |
| dNH2 | vector | the DISTANCES between the each pair of atoms that were specified |
| dNH2_min | scalar | the minimum colvar |
: DISTANCESCalculate the distances between multiple piars of atoms This action is a shortcut. More details GROUPACalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=755 GROUPBCalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=H MINcalculate the minimum value={BETA=20.0}
# dNH2: DISTANCES GROUPA=755 GROUPB=H MIN={BETA=20.0}
dNH2The DISTANCE action with label dNH2 calculates the following quantities:| Quantity | Type | Description |
| dNH2 | vector | the DISTANCE for each set of specified atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMS1the pair of atom that we are calculating the distance between=755,29 ATOMS2the pair of atom that we are calculating the distance between=755,30 ATOMS3the pair of atom that we are calculating the distance between=755,31 ATOMS4the pair of atom that we are calculating the distance between=755,32 ATOMS5the pair of atom that we are calculating the distance between=755,33
dNH2_me_minThe CUSTOM action with label dNH2_me_min calculates the following quantities:| Quantity | Type | Description |
| dNH2_me_min | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH2 FUNCthe function you wish to evaluate=exp(20.0/x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dNH2_mec_minThe SUM action with label dNH2_mec_min calculates the following quantities:| Quantity | Type | Description |
| dNH2_mec_min | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=dNH2_me_min PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dNH2_minThe CUSTOM action with label dNH2_min calculates the following quantities:| Quantity | Type | Description |
| dNH2_min | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH2_mec_min FUNCthe function you wish to evaluate=20.0/log(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input ---
dHHThe DISTANCES action with label dHH calculates the following quantities:| Quantity | Type | Description |
| dHH | vector | the DISTANCES between the each pair of atoms that were specified |
| dHH_min | scalar | the minimum colvar |
: DISTANCESCalculate the distances between multiple piars of atoms This action is a shortcut. More details GROUPCalculate the distance between each distinct pair of atoms in the group=H MINcalculate the minimum value={BETA=20.0}
# dHH: DISTANCES GROUP=H MIN={BETA=20.0}
dHHThe DISTANCE action with label dHH calculates the following quantities:| Quantity | Type | Description |
| dHH | vector | the DISTANCE for each set of specified atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMS1the pair of atom that we are calculating the distance between=30,29 ATOMS2the pair of atom that we are calculating the distance between=31,29 ATOMS3the pair of atom that we are calculating the distance between=31,30 ATOMS4the pair of atom that we are calculating the distance between=32,29 ATOMS5the pair of atom that we are calculating the distance between=32,30
dHH_me_minThe CUSTOM action with label dHH_me_min calculates the following quantities:| Quantity | Type | Description |
| dHH_me_min | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dHH FUNCthe function you wish to evaluate=exp(20.0/x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dHH_mec_minThe SUM action with label dHH_mec_min calculates the following quantities:| Quantity | Type | Description |
| dHH_mec_min | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=dHH_me_min PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dHH_minThe CUSTOM action with label dHH_min calculates the following quantities:| Quantity | Type | Description |
| dHH_min | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dHH_mec_min FUNCthe function you wish to evaluate=20.0/log(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input ---
dNH3The DISTANCES action with label dNH3 calculates the following quantities:| Quantity | Type | Description |
| dNH3 | vector | the DISTANCES between the each pair of atoms that were specified |
| dNH3_min | scalar | the minimum colvar |
: DISTANCESCalculate the distances between multiple piars of atoms This action is a shortcut. More details GROUPACalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=756 GROUPBCalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=Hr MINcalculate the minimum value={BETA=20.0}
# dNH3: DISTANCES GROUPA=756 GROUPB=Hr MIN={BETA=20.0}
dNH3The DISTANCE action with label dNH3 calculates the following quantities:| Quantity | Type | Description |
| dNH3 | vector | the DISTANCE for each set of specified atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMS1the pair of atom that we are calculating the distance between=756,29 ATOMS2the pair of atom that we are calculating the distance between=756,30 ATOMS3the pair of atom that we are calculating the distance between=756,31 ATOMS4the pair of atom that we are calculating the distance between=756,32 ATOMS5the pair of atom that we are calculating the distance between=756,33
dNH3_me_minThe CUSTOM action with label dNH3_me_min calculates the following quantities:| Quantity | Type | Description |
| dNH3_me_min | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH3 FUNCthe function you wish to evaluate=exp(20.0/x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dNH3_mec_minThe SUM action with label dNH3_mec_min calculates the following quantities:| Quantity | Type | Description |
| dNH3_mec_min | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=dNH3_me_min PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
dNH3_minThe CUSTOM action with label dNH3_min calculates the following quantities:| Quantity | Type | Description |
| dNH3_min | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH3_mec_min FUNCthe function you wish to evaluate=20.0/log(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input ---
dNNThe DISTANCE action with label dNN calculates the following quantities:| Quantity | Type | Description |
| dNN | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=N2
dzThe ZDISTANCES action with label dz calculates the following quantities:| Quantity | Type | Description |
| dz_mean | scalar | the mean of the colvars |
: ZDISTANCESCalculate the z components of the vectors connecting one or many pairs of atoms. This action is a shortcut. More details GROUPACalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=Basup GROUPBCalculate the distances between all the atoms in GROUPA and all the atoms in GROUPB=N2 MEAN calculate the mean of all the quantities
# dz: ZDISTANCES GROUPA=Basup GROUPB=N2 MEAN
dzThe DISTANCE action with label dz calculates the following quantities:| Quantity | Type | Description |
| dz.x | vector | the x-component of the vector connecting the two atoms |
| dz.y | vector | the y-component of the vector connecting the two atoms |
| dz.z | vector | the z-component of the vector connecting the two atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details COMPONENTS calculate the x, y and z components of the distance separately and store them as label ATOMS1the pair of atom that we are calculating the distance between=73,755 ATOMS2the pair of atom that we are calculating the distance between=73,756 ATOMS3the pair of atom that we are calculating the distance between=74,755 ATOMS4the pair of atom that we are calculating the distance between=74,756 ATOMS5the pair of atom that we are calculating the distance between=75,755
dz_meanThe MEAN action with label dz_mean calculates the following quantities:| Quantity | Type | Description |
| dz_mean | scalar | the mean of all the elements in the input vector |
: MEANCalculate the arithmetic mean of the elements in a vector More details ARGthe values input to this function=dz.z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input ---
target1The CUSTOM action with label target1 calculates the following quantities:| Quantity | Type | Description |
| target1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dNH3.min FUNCthe function you wish to evaluate=step(2-x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=opes1The OPES_METAD action with label opes1 calculates the following quantities:| Quantity | Type | Description |
| opes1.bias | scalar | the instantaneous value of the bias potential |
| opes1.rct | scalar | estimate of c(t). log(exp(beta V)/beta, should become flat as the simulation converges. Do NOT use for reweighting |
| opes1.zed | scalar | estimate of Z_n. should become flat once no new CV-space region is explored |
| opes1.neff | scalar | effective sample size |
| opes1.nker | scalar | total number of compressed kernels used to represent the bias |
ARGthe labels of the scalars on which the bias will act=dNH3.min
FILE a file in which the list of all deposited kernels is stored=Kernels1.data
TEMP temperature=550
PACEthe frequency for kernel deposition=200
BARRIERthe free energy barrier to be overcome=80
RESTARTallows per-action setting of restart (YES/NO/AUTO)=NO
EXCLUDED_REGIONkernels are not deposited when the action provided here has a nonzero value, see example above=target1
... OPES_METAD
OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action uses the defaults shown here. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=opes1
ARGthe labels of the scalars on which the bias will act=dNH3.min
FILE a file in which the list of all deposited kernels is stored=Kernels1.data
TEMP temperature=550
PACEthe frequency for kernel deposition=200
BARRIERthe free energy barrier to be overcome=80
RESTARTallows per-action setting of restart (YES/NO/AUTO)=NO
EXCLUDED_REGIONkernels are not deposited when the action provided here has a nonzero value, see example above=target1
SIGMA the initial widths of the kernels=ADAPTIVE COMPRESSION_THRESHOLD merge kernels if closer than this threshold, in units of sigma=1
... OPES_METAD
COMMITTORDoes a committor analysis. More details ...
STRIDE the frequency with which the CVs are analyzed=1000
ARGthe labels of the values which is being used to define the committor surface=dNH3.min
BASIN_LL1List of lower limits for basin #=0.0
BASIN_UL1List of upper limits for basin #=1.1
FILEthe name of the file on which to output the reached basin=FORMATION
... COMMITTOR
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=10 FILEthe name of the file on which to output these quantities=COLVAR
FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=1
