Project ID: plumID:22.021
Source: IceVI-Liquid/5-BiasedCoexistence/COEX_10000.0atm/290.0K/plumed.strict.dat
Originally used with PLUMED version: 2.8
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
...
=1-3840:3
=0.0575
=CUSTOM
=refcv2
=env1.pdb
=env2.pdb
=env3.pdb
=env4.pdb
=env5.pdb
=env6.pdb
=env7.pdb
=env8.pdb
=env9.pdb
=env10.pdb
={CUBIC D_0=0.730000 D_MAX=0.730001}
... ENVIRONMENTSIMILARITY
The ENVIRONMENTSIMILARITY action with label refcv2 calculates the following quantities: Quantity | Description |
refcv2.morethan | the number of colvars that have a value more than a threshold |
refcv2.mean | the mean of the colvars |
...
=1-3840:3
=0.0575
=CUSTOM
=refcv2
=env1.pdb
=env2.pdb
=env3.pdb
=env4.pdb
=env5.pdb
=env6.pdb
=env7.pdb
=env8.pdb
=env9.pdb
=env10.pdb
={CUBIC D_0=0.730000 D_MAX=0.730001}
=3 =0.0001 =100
... ENVIRONMENTSIMILARITY
# ENVIRONMENTSIMILARITY ...
refcv2_cmat: =1-3840:3 =0.456545
The DISTANCE_MATRIX action with label refcv2_cmat calculates the following quantities: Quantity | Description |
refcv2_cmat.w | a matrix containing the weights for the bonds between each pair of atoms |
refcv2_cmat.x | the projection of the bond on the x axis |
refcv2_cmat.y | the projection of the bond on the y axis |
refcv2_cmat.z | the projection of the bond on the z axis |
refcv2_cmat.value | a matrix containing the weights for the bonds between each pair of atoms |
refcv2_grp: =1-3840:3
The GROUP action with label refcv2_grp calculates somethingrefcv2_ones: =1280
The ONES action with label refcv2_ones calculates the following quantities: Quantity | Description |
refcv2_ones.value | a vector of ones with the required number of elements |
refcv2_matenv1: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x--0.174)^2+(y--0.007)^2+(z--0.221)^2)/(4*0.00330625))+exp(-((x-0.002)^2+(y-0.174)^2+(z-0.22)^2)/(4*0.00330625))+exp(-((x-0.175)^2+(y--0.009)^2+(z--0.216)^2)/(4*0.00330625))+exp(-((x-0.005)^2+(y--0.1814)^2+(z-0.214)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv1 calculates the following quantities: Quantity | Description |
refcv2_matenv1.value | an arbitrary function |
refcv2_env1: =refcv2_matenv1,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env1 calculates the following quantities: Quantity | Description |
refcv2_env1.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env1..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv2: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x--0.27)^2+(y-0.007)^2+(z-0.005)^2)/(4*0.00330625))+exp(-((x-0.179)^2+(y-0.173)^2+(z--0.125)^2)/(4*0.00330625))+exp(-((x-0.174)^2+(y-0.007)^2+(z-0.221)^2)/(4*0.00330625))+exp(-((x-0.179)^2+(y--0.1744)^2+(z--0.135)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv2 calculates the following quantities: Quantity | Description |
refcv2_matenv2.value | an arbitrary function |
refcv2_env2: =refcv2_matenv2,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env2 calculates the following quantities: Quantity | Description |
refcv2_env2.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env2..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv3: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x--0.27)^2+(y-0.008)^2+(z--0.005)^2)/(4*0.00330625))+exp(-((x-0.173)^2+(y-0.008)^2+(z--0.22)^2)/(4*0.00330625))+exp(-((x-0.182)^2+(y--0.167)^2+(z-0.135)^2)/(4*0.00330625))+exp(-((x-0.175)^2+(y-0.181)^2+(z-0.13)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv3 calculates the following quantities: Quantity | Description |
refcv2_matenv3.value | an arbitrary function |
refcv2_env3: =refcv2_matenv3,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env3 calculates the following quantities: Quantity | Description |
refcv2_env3.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env3..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv4: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x--0.175)^2+(y--0.009)^2+(z--0.215)^2)/(4*0.00330625))+exp(-((x--0.17)^2+(y--0.175)^2+(z-0.13)^2)/(4*0.00330625))+exp(-((x--0.17)^2+(y-0.173)^2+(z-0.14)^2)/(4*0.00330625))+exp(-((x-0.27)^2+(y--0.008)^2+(z-0.005)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv4 calculates the following quantities: Quantity | Description |
refcv2_matenv4.value | an arbitrary function |
refcv2_env4: =refcv2_matenv4,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env4 calculates the following quantities: Quantity | Description |
refcv2_env4.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env4..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv5: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x-0.002)^2+(y--0.27)^2+(z-0.005)^2)/(4*0.00330625))+exp(-((x-0.004)^2+(y-0.166)^2+(z-0.224)^2)/(4*0.00330625))+exp(-((x-0.17)^2+(y-0.175)^2+(z--0.13)^2)/(4*0.00330625))+exp(-((x--0.1784)^2+(y-0.173)^2+(z--0.125)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv5 calculates the following quantities: Quantity | Description |
refcv2_matenv5.value | an arbitrary function |
refcv2_env5: =refcv2_matenv5,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env5 calculates the following quantities: Quantity | Description |
refcv2_env5.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env5..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv6: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x-0.27)^2+(y--0.007)^2+(z--0.005)^2)/(4*0.00330625))+exp(-((x--0.1734)^2+(y-0)^2+(z-0.216)^2)/(4*0.00330625))+exp(-((x--0.1734)^2+(y-0.166)^2+(z--0.139)^2)/(4*0.00330625))+exp(-((x--0.1644)^2+(y--0.1734)^2+(z--0.139)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv6 calculates the following quantities: Quantity | Description |
refcv2_matenv6.value | an arbitrary function |
refcv2_env6: =refcv2_matenv6,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env6 calculates the following quantities: Quantity | Description |
refcv2_env6.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env6..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv7: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x-0.003)^2+(y-0.27)^2+(z--0.004)^2)/(4*0.00330625))+exp(-((x-0.17)^2+(y--0.175)^2+(z-0.13)^2)/(4*0.00330625))+exp(-((x--0.179)^2+(y--0.173)^2+(z-0.125)^2)/(4*0.00330625))+exp(-((x-0.004)^2+(y--0.166)^2+(z--0.2242)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv7 calculates the following quantities: Quantity | Description |
refcv2_matenv7.value | an arbitrary function |
refcv2_env7: =refcv2_matenv7,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env7 calculates the following quantities: Quantity | Description |
refcv2_env7.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env7..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv8: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x-0.175)^2+(y-0.009)^2+(z-0.215)^2)/(4*0.00330625))+exp(-((x--0.1734)^2+(y-0.007)^2+(z-0.22)^2)/(4*0.00330625))+exp(-((x-0.002)^2+(y--0.175)^2+(z--0.2202)^2)/(4*0.00330625))+exp(-((x-0.009)^2+(y-0.174)^2+(z--0.2152)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv8 calculates the following quantities: Quantity | Description |
refcv2_matenv8.value | an arbitrary function |
refcv2_env8: =refcv2_matenv8,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env8 calculates the following quantities: Quantity | Description |
refcv2_env8.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env8..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv9: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x--0.173)^2+(y-0.173)^2+(z-0.134)^2)/(4*0.00330625))+exp(-((x-0.175)^2+(y-0.181)^2+(z-0.129)^2)/(4*0.00330625))+exp(-((x--0.003)^2+(y--0.27)^2+(z-0.004)^2)/(4*0.00330625))+exp(-((x-0.001)^2+(y-0.173)^2+(z--0.2202)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv9 calculates the following quantities: Quantity | Description |
refcv2_matenv9.value | an arbitrary function |
refcv2_env9: =refcv2_matenv9,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env9 calculates the following quantities: Quantity | Description |
refcv2_env9.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env9..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv10: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.456545-w)/4)*(exp(-((x--0.002)^2+(y-0.27)^2+(z--0.005)^2)/(4*0.00330625))+exp(-((x-0.176)^2+(y--0.1804)^2+(z--0.13)^2)/(4*0.00330625))+exp(-((x--0.1804)^2+(y--0.1754)^2+(z--0.13)^2)/(4*0.00330625))+exp(-((x--0.007)^2+(y--0.1734)^2+(z-0.219)^2)/(4*0.00330625
The CUSTOM action with label refcv2_matenv10 calculates the following quantities: Quantity | Description |
refcv2_matenv10.value | an arbitrary function |
refcv2_env10: =refcv2_matenv10,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env10 calculates the following quantities: Quantity | Description |
refcv2_env10.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env10..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2: =refcv2_env1,refcv2_env2,refcv2_env3,refcv2_env4,refcv2_env5,refcv2_env6,refcv2_env7,refcv2_env8,refcv2_env9,refcv2_env10 =NO =v1,v2,v3,v4,v5,v6,v7,v8,v9,v10 =(1/100)*log(exp(100*v1)+exp(100*v2)+exp(100*v3)+exp(100*v4)+exp(100*v5)+exp(100*v6)+exp(100*v7)+exp(100*v8)+exp(100*v9)+exp(100*v10
refcv2_mt: =refcv2 ={CUBIC D_0=0.730000 D_MAX=0.730001}
The MORE_THAN action with label refcv2_mt calculates the following quantities: Quantity | Description |
refcv2_mt.value | a function that is one if the if the input is more than a threshold |
refcv2_morethan: =refcv2_mt =NO
The SUM action with label refcv2_morethan calculates the following quantities: Quantity | Description |
refcv2_morethan.value | the sum |
refcv2_mean: =refcv2 =NO
# --- End of included input --- The MEAN action with label refcv2_mean calculates the following quantities: Quantity | Description |
refcv2_mean.value | the sum |