Project ID: plumID:23.004
Source: BiasedCoexistence/IceIII/3-production/IceIII-275.0-2500.0/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
The RESTART action with label calculates something ...
=1-1944:3
=0.0675
=CUSTOM
=refcv
=env1.pdb
=env2.pdb
=env3.pdb
=env4.pdb
=env5.pdb
=env6.pdb
=env7.pdb
=env8.pdb
=env9.pdb
=env10.pdb
=env11.pdb
=env12.pdb
={CUBIC D_0=0.604 D_MAX=0.972}
... ENVIRONMENTSIMILARITY
The ENVIRONMENTSIMILARITY action with label refcv calculates the following quantities: Quantity | Description |
refcv.morethan | the number of colvars that have a value more than a threshold |
...
=1-1944:3
=0.0675
=CUSTOM
=refcv
=env1.pdb
=env2.pdb
=env3.pdb
=env4.pdb
=env5.pdb
=env6.pdb
=env7.pdb
=env8.pdb
=env9.pdb
=env10.pdb
=env11.pdb
=env12.pdb
={CUBIC D_0=0.604 D_MAX=0.972}
=3 =0.0001 =100
... ENVIRONMENTSIMILARITY
# ENVIRONMENTSIMILARITY ...
refcv_cmat: =1-1944:3 =0.62126
The DISTANCE_MATRIX action with label refcv_cmat calculates the following quantities: Quantity | Description |
refcv_cmat.w | a matrix containing the weights for the bonds between each pair of atoms |
refcv_cmat.x | the projection of the bond on the x axis |
refcv_cmat.y | the projection of the bond on the y axis |
refcv_cmat.z | the projection of the bond on the z axis |
refcv_cmat.value | a matrix containing the weights for the bonds between each pair of atoms |
refcv_grp: =1-1944:3
The GROUP action with label refcv_grp calculates somethingrefcv_ones: =648
The ONES action with label refcv_ones calculates the following quantities: Quantity | Description |
refcv_ones.value | a vector of ones with the required number of elements |
refcv_matenv1: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.271)^2+(y--0.009)^2+(z-0.013)^2)/(4*0.00455625))+exp(-((x-0.152)^2+(y--0.128)^2+(z-0.313)^2)/(4*0.00455625))+exp(-((x--0.189)^2+(y--0.069)^2+(z-0.189)^2)/(4*0.00455625))+exp(-((x-0.205)^2+(y-0.331)^2+(z-0.142)^2)/(4*0.00455625))+exp(-((x--0.188)^2+(y-0.328)^2+(z-0.157)^2)/(4*0.00455625))+exp(-((x--0.128)^2+(y-0.139)^2+(z-0.359)^2)/(4*0.00455625))+exp(-((x-0.145)^2+(y-0.142)^2+(z-0.345)^2)/(4*0.00455625))+exp(-((x-0.339)^2+(y-0.196)^2+(z--0.1484)^2)/(4*0.00455625))+exp(-((x--0.3274)^2+(y-0.196)^2+(z--0.1484)^2)/(4*0.00455625))+exp(-((x--0.128)^2+(y-0.139)^2+(z--0.3344)^2)/(4*0.00455625))+exp(-((x-0.205)^2+(y--0.3354)^2+(z-0.142)^2)/(4*0.00455625))+exp(-((x-0.145)^2+(y-0.142)^2+(z--0.3484)^2)/(4*0.00455625))+exp(-((x--0.188)^2+(y--0.3384)^2+(z-0.157)^2)/(4*0.00455625))+exp(-((x--0.053)^2+(y--0.189)^2+(z--0.2084)^2)/(4*0.00455625))+exp(-((x-0.006)^2+(y-0.273)^2+(z--0.0334)^2)/(4*0.00455625))+exp(-((x-0.006)^2+(y--0.3934)^2+(z--0.0334)^2)/(4*0.00455625))+exp(-((x--0.3954)^2+(y--0.009)^2+(z-0.013)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv1 calculates the following quantities: Quantity | Description |
refcv_matenv1.value | an arbitrary function |
refcv_env1: =refcv_matenv1,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env1 calculates the following quantities: Quantity | Description |
refcv_env1.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env1..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv2: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.119)^2+(y-0.119)^2+(z--0.3)^2)/(4*0.00455625))+exp(-((x--0.341)^2+(y-0.059)^2+(z--0.124)^2)/(4*0.00455625))+exp(-((x--0.205)^2+(y--0.061)^2+(z-0.172)^2)/(4*0.00455625))+exp(-((x-0.19)^2+(y--0.071)^2+(z-0.202)^2)/(4*0.00455625))+exp(-((x--0.28)^2+(y-0.267)^2+(z-0.046)^2)/(4*0.00455625))+exp(-((x--0.007)^2+(y-0.27)^2+(z-0.032)^2)/(4*0.00455625))+exp(-((x-0.3264)^2+(y--0.2104)^2+(z--0.156)^2)/(4*0.00455625))+exp(-((x-0.3254)^2+(y-0.059)^2+(z--0.124)^2)/(4*0.00455625))+exp(-((x--0.152)^2+(y-0.128)^2+(z--0.313)^2)/(4*0.00455625))+exp(-((x-0.053)^2+(y--0.2074)^2+(z--0.171)^2)/(4*0.00455625))+exp(-((x--0.007)^2+(y--0.3964)^2+(z-0.032)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv2 calculates the following quantities: Quantity | Description |
refcv_matenv2.value | an arbitrary function |
refcv_env2: =refcv_matenv2,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env2 calculates the following quantities: Quantity | Description |
refcv_env2.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env2..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv3: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.003)^2+(y--0.395)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x--0.194)^2+(y--0.054)^2+(z--0.2)^2)/(4*0.00455625))+exp(-((x--0.333)^2+(y-0.077)^2+(z-0.115)^2)/(4*0.00455625))+exp(-((x--0.068)^2+(y--0.205)^2+(z-0.1614)^2)/(4*0.00455625))+exp(-((x--0.339)^2+(y--0.196)^2+(z-0.1484)^2)/(4*0.00455625))+exp(-((x--0.134)^2+(y-0.135)^2+(z-0.2904)^2)/(4*0.00455625))+exp(-((x-0.003)^2+(y-0.2714)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x-0.1994)^2+(y--0.057)^2+(z--0.186)^2)/(4*0.00455625))+exp(-((x-0.3334)^2+(y-0.077)^2+(z-0.115)^2)/(4*0.00455625))+exp(-((x-0.3274)^2+(y--0.196)^2+(z-0.1484)^2)/(4*0.00455625))+exp(-((x-0.1394)^2+(y-0.132)^2+(z-0.3054)^2)/(4*0.00455625))+exp(-((x-0.2744)^2+(y-0.2814)^2+(z--0.06)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv3 calculates the following quantities: Quantity | Description |
refcv_matenv3.value | an arbitrary function |
refcv_env3: =refcv_matenv3,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env3 calculates the following quantities: Quantity | Description |
refcv_env3.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env3..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv4: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x--0.061)^2+(y--0.208)^2+(z--0.17)^2)/(4*0.00455625))+exp(-((x--0.06)^2+(y-0.189)^2+(z--0.202)^2)/(4*0.00455625))+exp(-((x-0.075)^2+(y--0.328)^2+(z-0.126)^2)/(4*0.00455625))+exp(-((x-0.273)^2+(y-0.003)^2+(z--0.014)^2)/(4*0.00455625))+exp(-((x-0.134)^2+(y-0.134)^2+(z-0.301)^2)/(4*0.00455625))+exp(-((x-0.128)^2+(y--0.139)^2+(z-0.3344)^2)/(4*0.00455625))+exp(-((x-0.075)^2+(y-0.3384)^2+(z-0.126)^2)/(4*0.00455625))+exp(-((x-0.128)^2+(y--0.139)^2+(z--0.359)^2)/(4*0.00455625))+exp(-((x-0.28)^2+(y--0.267)^2+(z--0.046)^2)/(4*0.00455625))+exp(-((x--0.1994)^2+(y-0.057)^2+(z-0.186)^2)/(4*0.00455625))+exp(-((x--0.3934)^2+(y-0.003)^2+(z--0.014)^2)/(4*0.00455625))+exp(-((x--0.1964)^2+(y-0.3284)^2+(z-0.156)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv4 calculates the following quantities: Quantity | Description |
refcv_matenv4.value | an arbitrary function |
refcv_env4: =refcv_matenv4,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env4 calculates the following quantities: Quantity | Description |
refcv_env4.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env4..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv5: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.066)^2+(y--0.34)^2+(z--0.129)^2)/(4*0.00455625))+exp(-((x--0.393)^2+(y--0.003)^2+(z-0.015)^2)/(4*0.00455625))+exp(-((x--0.06)^2+(y--0.189)^2+(z-0.203)^2)/(4*0.00455625))+exp(-((x-0.137)^2+(y-0.1364)^2+(z--0.3204)^2)/(4*0.00455625))+exp(-((x-0.066)^2+(y-0.3264)^2+(z--0.129)^2)/(4*0.00455625))+exp(-((x--0.053)^2+(y-0.2074)^2+(z-0.171)^2)/(4*0.00455625))+exp(-((x--0.205)^2+(y-0.3354)^2+(z--0.142)^2)/(4*0.00455625))+exp(-((x-0.2734)^2+(y--0.003)^2+(z-0.015)^2)/(4*0.00455625))+exp(-((x-0.2724)^2+(y-0.2664)^2+(z-0.047)^2)/(4*0.00455625))+exp(-((x--0.205)^2+(y--0.331)^2+(z--0.142)^2)/(4*0.00455625))+exp(-((x-0.134)^2+(y--0.135)^2+(z--0.2904)^2)/(4*0.00455625))+exp(-((x--0.199)^2+(y--0.058)^2+(z--0.1754)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv5 calculates the following quantities: Quantity | Description |
refcv_matenv5.value | an arbitrary function |
refcv_env5: =refcv_matenv5,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env5 calculates the following quantities: Quantity | Description |
refcv_env5.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env5..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv6: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.126)^2+(y--0.151)^2+(z--0.332)^2)/(4*0.00455625))+exp(-((x--0.198)^2+(y--0.331)^2+(z-0.14)^2)/(4*0.00455625))+exp(-((x--0.139)^2+(y-0.131)^2+(z-0.315)^2)/(4*0.00455625))+exp(-((x-0.126)^2+(y--0.151)^2+(z-0.3614)^2)/(4*0.00455625))+exp(-((x--0.145)^2+(y--0.142)^2+(z-0.3484)^2)/(4*0.00455625))+exp(-((x-0.007)^2+(y-0.3964)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x--0.198)^2+(y-0.3354)^2+(z-0.14)^2)/(4*0.00455625))+exp(-((x-0.197)^2+(y-0.3254)^2+(z-0.17)^2)/(4*0.00455625))+exp(-((x-0.3934)^2+(y--0.003)^2+(z-0.014)^2)/(4*0.00455625))+exp(-((x--0.145)^2+(y--0.142)^2+(z--0.345)^2)/(4*0.00455625))+exp(-((x-0.007)^2+(y--0.27)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x-0.194)^2+(y-0.054)^2+(z-0.2)^2)/(4*0.00455625))+exp(-((x--0.273)^2+(y--0.003)^2+(z-0.014)^2)/(4*0.00455625))+exp(-((x-0.06)^2+(y-0.189)^2+(z--0.203)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv6 calculates the following quantities: Quantity | Description |
refcv_matenv6.value | an arbitrary function |
refcv_env6: =refcv_matenv6,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env6 calculates the following quantities: Quantity | Description |
refcv_env6.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env6..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv7: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x--0.001)^2+(y--0.397)^2+(z-0.032)^2)/(4*0.00455625))+exp(-((x-0.135)^2+(y-0.1494)^2+(z--0.3654)^2)/(4*0.00455625))+exp(-((x--0.001)^2+(y-0.2694)^2+(z-0.032)^2)/(4*0.00455625))+exp(-((x-0.188)^2+(y-0.3384)^2+(z--0.157)^2)/(4*0.00455625))+exp(-((x-0.135)^2+(y-0.1494)^2+(z-0.328)^2)/(4*0.00455625))+exp(-((x-0.188)^2+(y--0.328)^2+(z--0.157)^2)/(4*0.00455625))+exp(-((x--0.3264)^2+(y-0.2104)^2+(z-0.156)^2)/(4*0.00455625))+exp(-((x--0.1394)^2+(y--0.132)^2+(z--0.3054)^2)/(4*0.00455625))+exp(-((x-0.06)^2+(y--0.189)^2+(z-0.202)^2)/(4*0.00455625))+exp(-((x-0.393)^2+(y-0.003)^2+(z--0.015)^2)/(4*0.00455625))+exp(-((x--0.2734)^2+(y-0.003)^2+(z--0.015)^2)/(4*0.00455625))+exp(-((x-0.194)^2+(y--0.055)^2+(z--0.1904)^2)/(4*0.00455625))+exp(-((x--0.1364)^2+(y-0.1394)^2+(z-0.358)^2)/(4*0.00455625))+exp(-((x--0.1364)^2+(y-0.1394)^2+(z--0.3354)^2)/(4*0.00455625))+exp(-((x--0.2074)^2+(y-0.3294)^2+(z--0.144)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv7 calculates the following quantities: Quantity | Description |
refcv_matenv7.value | an arbitrary function |
refcv_env7: =refcv_matenv7,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env7 calculates the following quantities: Quantity | Description |
refcv_env7.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env7..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv8: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x--0.136)^2+(y-0.12)^2+(z--0.296)^2)/(4*0.00455625))+exp(-((x-0.395)^2+(y--0.01)^2+(z-0.03)^2)/(4*0.00455625))+exp(-((x-0.053)^2+(y-0.189)^2+(z-0.2084)^2)/(4*0.00455625))+exp(-((x-0.205)^2+(y-0.061)^2+(z--0.172)^2)/(4*0.00455625))+exp(-((x--0.2744)^2+(y--0.2814)^2+(z-0.06)^2)/(4*0.00455625))+exp(-((x--0.075)^2+(y-0.328)^2+(z--0.126)^2)/(4*0.00455625))+exp(-((x--0.075)^2+(y--0.3384)^2+(z--0.126)^2)/(4*0.00455625))+exp(-((x-0.198)^2+(y-0.331)^2+(z--0.14)^2)/(4*0.00455625))+exp(-((x-0.198)^2+(y--0.3354)^2+(z--0.14)^2)/(4*0.00455625))+exp(-((x--0.135)^2+(y--0.1494)^2+(z-0.3654)^2)/(4*0.00455625))+exp(-((x--0.135)^2+(y--0.1494)^2+(z--0.328)^2)/(4*0.00455625))+exp(-((x-0.059)^2+(y--0.2044)^2+(z-0.175)^2)/(4*0.00455625))+exp(-((x--0.2714)^2+(y--0.01)^2+(z-0.03)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv8 calculates the following quantities: Quantity | Description |
refcv_matenv8.value | an arbitrary function |
refcv_env8: =refcv_matenv8,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env8 calculates the following quantities: Quantity | Description |
refcv_env8.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env8..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv9: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.265)^2+(y--0.282)^2+(z-0.0464)^2)/(4*0.00455625))+exp(-((x--0.006)^2+(y--0.273)^2+(z-0.0334)^2)/(4*0.00455625))+exp(-((x-0.199)^2+(y-0.058)^2+(z-0.1754)^2)/(4*0.00455625))+exp(-((x--0.194)^2+(y-0.055)^2+(z-0.1904)^2)/(4*0.00455625))+exp(-((x--0.059)^2+(y-0.2044)^2+(z--0.175)^2)/(4*0.00455625))+exp(-((x-0.336)^2+(y-0.1944)^2+(z--0.145)^2)/(4*0.00455625))+exp(-((x--0.006)^2+(y-0.3934)^2+(z-0.0334)^2)/(4*0.00455625))+exp(-((x-0.333)^2+(y--0.077)^2+(z--0.115)^2)/(4*0.00455625))+exp(-((x--0.3334)^2+(y--0.077)^2+(z--0.115)^2)/(4*0.00455625))+exp(-((x--0.134)^2+(y--0.134)^2+(z--0.301)^2)/(4*0.00455625))+exp(-((x-0.139)^2+(y--0.131)^2+(z--0.315)^2)/(4*0.00455625))+exp(-((x--0.3304)^2+(y-0.1944)^2+(z--0.145)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv9 calculates the following quantities: Quantity | Description |
refcv_matenv9.value | an arbitrary function |
refcv_env9: =refcv_matenv9,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env9 calculates the following quantities: Quantity | Description |
refcv_env9.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env9..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv10: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x--0.071)^2+(y-0.19)^2+(z-0.1914)^2)/(4*0.00455625))+exp(-((x-0.1364)^2+(y--0.1394)^2+(z--0.358)^2)/(4*0.00455625))+exp(-((x-0.1964)^2+(y--0.3284)^2+(z--0.156)^2)/(4*0.00455625))+exp(-((x-0.3304)^2+(y--0.1944)^2+(z-0.145)^2)/(4*0.00455625))+exp(-((x-0.1364)^2+(y--0.1394)^2+(z-0.3354)^2)/(4*0.00455625))+exp(-((x-0.1354)^2+(y-0.13)^2+(z--0.326)^2)/(4*0.00455625))+exp(-((x-0.2714)^2+(y-0.01)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x-0.1354)^2+(y-0.13)^2+(z-0.3674)^2)/(4*0.00455625))+exp(-((x--0.19)^2+(y-0.071)^2+(z--0.202)^2)/(4*0.00455625))+exp(-((x--0.003)^2+(y-0.395)^2+(z-0.03)^2)/(4*0.00455625))+exp(-((x--0.003)^2+(y--0.2714)^2+(z-0.03)^2)/(4*0.00455625))+exp(-((x--0.137)^2+(y--0.1364)^2+(z-0.3204)^2)/(4*0.00455625))+exp(-((x--0.197)^2+(y--0.3254)^2+(z--0.17)^2)/(4*0.00455625))+exp(-((x--0.395)^2+(y-0.01)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x--0.336)^2+(y--0.1944)^2+(z-0.145)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv10 calculates the following quantities: Quantity | Description |
refcv_matenv10.value | an arbitrary function |
refcv_env10: =refcv_matenv10,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env10 calculates the following quantities: Quantity | Description |
refcv_env10.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env10..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv11: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.189)^2+(y-0.069)^2+(z--0.189)^2)/(4*0.00455625))+exp(-((x-0.341)^2+(y--0.059)^2+(z-0.124)^2)/(4*0.00455625))+exp(-((x--0.3254)^2+(y--0.059)^2+(z-0.124)^2)/(4*0.00455625))+exp(-((x-0.061)^2+(y-0.208)^2+(z-0.17)^2)/(4*0.00455625))+exp(-((x--0.2724)^2+(y--0.2664)^2+(z--0.047)^2)/(4*0.00455625))+exp(-((x-0.001)^2+(y-0.397)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x-0.001)^2+(y--0.2694)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x-0.136)^2+(y--0.12)^2+(z-0.296)^2)/(4*0.00455625))+exp(-((x--0.1354)^2+(y--0.13)^2+(z-0.326)^2)/(4*0.00455625))+exp(-((x--0.1354)^2+(y--0.13)^2+(z--0.3674)^2)/(4*0.00455625))+exp(-((x--0.2064)^2+(y-0.06)^2+(z--0.176)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv11 calculates the following quantities: Quantity | Description |
refcv_matenv11.value | an arbitrary function |
refcv_env11: =refcv_matenv11,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env11 calculates the following quantities: Quantity | Description |
refcv_env11.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env11..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv_matenv12: =refcv_cmat.x,refcv_cmat.y,refcv_cmat.z,refcv_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.2074)^2+(y--0.3294)^2+(z-0.144)^2)/(4*0.00455625))+exp(-((x-0.2064)^2+(y--0.06)^2+(z-0.176)^2)/(4*0.00455625))+exp(-((x-0.3954)^2+(y-0.009)^2+(z--0.013)^2)/(4*0.00455625))+exp(-((x--0.271)^2+(y-0.009)^2+(z--0.013)^2)/(4*0.00455625))+exp(-((x--0.119)^2+(y--0.119)^2+(z-0.3)^2)/(4*0.00455625))+exp(-((x-0.068)^2+(y-0.205)^2+(z--0.1614)^2)/(4*0.00455625))+exp(-((x--0.066)^2+(y-0.34)^2+(z-0.129)^2)/(4*0.00455625))+exp(-((x--0.066)^2+(y--0.3264)^2+(z-0.129)^2)/(4*0.00455625))+exp(-((x--0.126)^2+(y-0.151)^2+(z-0.332)^2)/(4*0.00455625))+exp(-((x--0.126)^2+(y-0.151)^2+(z--0.3614)^2)/(4*0.00455625))+exp(-((x--0.265)^2+(y-0.282)^2+(z--0.0464)^2)/(4*0.00455625))+exp(-((x-0.071)^2+(y--0.19)^2+(z--0.1914)^2)/(4*0.00455625
The CUSTOM action with label refcv_matenv12 calculates the following quantities: Quantity | Description |
refcv_matenv12.value | an arbitrary function |
refcv_env12: =refcv_matenv12,refcv_ones
The MATRIX_VECTOR_PRODUCT action with label refcv_env12 calculates the following quantities: Quantity | Description |
refcv_env12.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv_env12..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv: =refcv_env1,refcv_env2,refcv_env3,refcv_env4,refcv_env5,refcv_env6,refcv_env7,refcv_env8,refcv_env9,refcv_env10,refcv_env11,refcv_env12 =NO =v1,v2,v3,v4,v5,v6,v7,v8,v9,v10,v11,v12 =(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)+exp(100*v11)+exp(100*v12
refcv_mt: =refcv ={CUBIC D_0=0.604 D_MAX=0.972}
The MORE_THAN action with label refcv_mt calculates the following quantities: Quantity | Description |
refcv_mt.value | a function that is one if the if the input is more than a threshold |
refcv_morethan: =refcv_mt =NO
# --- End of included input ---
The SUM action with label refcv_morethan calculates the following quantities: Quantity | Description |
refcv_morethan.value | the sum |
umb1: =refcv.morethan =290 =324.0 =378.0 =1 =100
The ECV_UMBRELLAS_LINE action with label umb1 calculates the following quantities: Quantity | Description |
umb1..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
umb1: =refcv.morethan =290 =324.0 =378.0 =1 =100 =1
opes: =umb1 =500 =3
The OPES_EXPANDED action with label opes calculates the following quantities: Quantity | Description |
opes.bias | the instantaneous value of the bias potential |
opes: =umb1 =500 =3 =100 =DELTAFS =100
...
=1-1944:3
=0.0675
=CUSTOM
=refcv2
=env1.pdb
=env2.pdb
=env3.pdb
=env4.pdb
=env5.pdb
=env6.pdb
=env7.pdb
=env8.pdb
=env9.pdb
=env10.pdb
=env11.pdb
=env12.pdb
={CUBIC D_0=0.763000 D_MAX=0.763001}
... 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 |
...
=1-1944:3
=0.0675
=CUSTOM
=refcv2
=env1.pdb
=env2.pdb
=env3.pdb
=env4.pdb
=env5.pdb
=env6.pdb
=env7.pdb
=env8.pdb
=env9.pdb
=env10.pdb
=env11.pdb
=env12.pdb
={CUBIC D_0=0.763000 D_MAX=0.763001}
=3 =0.0001 =100
... ENVIRONMENTSIMILARITY
# ENVIRONMENTSIMILARITY ...
refcv2_cmat: =1-1944:3 =0.62126
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: =1-1944:3
The GROUP action with label refcv2_grp calculates somethingrefcv2_ones: =648
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(0.62126-w)/17)*(exp(-((x-0.271)^2+(y--0.009)^2+(z-0.013)^2)/(4*0.00455625))+exp(-((x-0.152)^2+(y--0.128)^2+(z-0.313)^2)/(4*0.00455625))+exp(-((x--0.189)^2+(y--0.069)^2+(z-0.189)^2)/(4*0.00455625))+exp(-((x-0.205)^2+(y-0.331)^2+(z-0.142)^2)/(4*0.00455625))+exp(-((x--0.188)^2+(y-0.328)^2+(z-0.157)^2)/(4*0.00455625))+exp(-((x--0.128)^2+(y-0.139)^2+(z-0.359)^2)/(4*0.00455625))+exp(-((x-0.145)^2+(y-0.142)^2+(z-0.345)^2)/(4*0.00455625))+exp(-((x-0.339)^2+(y-0.196)^2+(z--0.1484)^2)/(4*0.00455625))+exp(-((x--0.3274)^2+(y-0.196)^2+(z--0.1484)^2)/(4*0.00455625))+exp(-((x--0.128)^2+(y-0.139)^2+(z--0.3344)^2)/(4*0.00455625))+exp(-((x-0.205)^2+(y--0.3354)^2+(z-0.142)^2)/(4*0.00455625))+exp(-((x-0.145)^2+(y-0.142)^2+(z--0.3484)^2)/(4*0.00455625))+exp(-((x--0.188)^2+(y--0.3384)^2+(z-0.157)^2)/(4*0.00455625))+exp(-((x--0.053)^2+(y--0.189)^2+(z--0.2084)^2)/(4*0.00455625))+exp(-((x-0.006)^2+(y-0.273)^2+(z--0.0334)^2)/(4*0.00455625))+exp(-((x-0.006)^2+(y--0.3934)^2+(z--0.0334)^2)/(4*0.00455625))+exp(-((x--0.3954)^2+(y--0.009)^2+(z-0.013)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x-0.119)^2+(y-0.119)^2+(z--0.3)^2)/(4*0.00455625))+exp(-((x--0.341)^2+(y-0.059)^2+(z--0.124)^2)/(4*0.00455625))+exp(-((x--0.205)^2+(y--0.061)^2+(z-0.172)^2)/(4*0.00455625))+exp(-((x-0.19)^2+(y--0.071)^2+(z-0.202)^2)/(4*0.00455625))+exp(-((x--0.28)^2+(y-0.267)^2+(z-0.046)^2)/(4*0.00455625))+exp(-((x--0.007)^2+(y-0.27)^2+(z-0.032)^2)/(4*0.00455625))+exp(-((x-0.3264)^2+(y--0.2104)^2+(z--0.156)^2)/(4*0.00455625))+exp(-((x-0.3254)^2+(y-0.059)^2+(z--0.124)^2)/(4*0.00455625))+exp(-((x--0.152)^2+(y-0.128)^2+(z--0.313)^2)/(4*0.00455625))+exp(-((x-0.053)^2+(y--0.2074)^2+(z--0.171)^2)/(4*0.00455625))+exp(-((x--0.007)^2+(y--0.3964)^2+(z-0.032)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x-0.003)^2+(y--0.395)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x--0.194)^2+(y--0.054)^2+(z--0.2)^2)/(4*0.00455625))+exp(-((x--0.333)^2+(y-0.077)^2+(z-0.115)^2)/(4*0.00455625))+exp(-((x--0.068)^2+(y--0.205)^2+(z-0.1614)^2)/(4*0.00455625))+exp(-((x--0.339)^2+(y--0.196)^2+(z-0.1484)^2)/(4*0.00455625))+exp(-((x--0.134)^2+(y-0.135)^2+(z-0.2904)^2)/(4*0.00455625))+exp(-((x-0.003)^2+(y-0.2714)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x-0.1994)^2+(y--0.057)^2+(z--0.186)^2)/(4*0.00455625))+exp(-((x-0.3334)^2+(y-0.077)^2+(z-0.115)^2)/(4*0.00455625))+exp(-((x-0.3274)^2+(y--0.196)^2+(z-0.1484)^2)/(4*0.00455625))+exp(-((x-0.1394)^2+(y-0.132)^2+(z-0.3054)^2)/(4*0.00455625))+exp(-((x-0.2744)^2+(y-0.2814)^2+(z--0.06)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x--0.061)^2+(y--0.208)^2+(z--0.17)^2)/(4*0.00455625))+exp(-((x--0.06)^2+(y-0.189)^2+(z--0.202)^2)/(4*0.00455625))+exp(-((x-0.075)^2+(y--0.328)^2+(z-0.126)^2)/(4*0.00455625))+exp(-((x-0.273)^2+(y-0.003)^2+(z--0.014)^2)/(4*0.00455625))+exp(-((x-0.134)^2+(y-0.134)^2+(z-0.301)^2)/(4*0.00455625))+exp(-((x-0.128)^2+(y--0.139)^2+(z-0.3344)^2)/(4*0.00455625))+exp(-((x-0.075)^2+(y-0.3384)^2+(z-0.126)^2)/(4*0.00455625))+exp(-((x-0.128)^2+(y--0.139)^2+(z--0.359)^2)/(4*0.00455625))+exp(-((x-0.28)^2+(y--0.267)^2+(z--0.046)^2)/(4*0.00455625))+exp(-((x--0.1994)^2+(y-0.057)^2+(z-0.186)^2)/(4*0.00455625))+exp(-((x--0.3934)^2+(y-0.003)^2+(z--0.014)^2)/(4*0.00455625))+exp(-((x--0.1964)^2+(y-0.3284)^2+(z-0.156)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x-0.066)^2+(y--0.34)^2+(z--0.129)^2)/(4*0.00455625))+exp(-((x--0.393)^2+(y--0.003)^2+(z-0.015)^2)/(4*0.00455625))+exp(-((x--0.06)^2+(y--0.189)^2+(z-0.203)^2)/(4*0.00455625))+exp(-((x-0.137)^2+(y-0.1364)^2+(z--0.3204)^2)/(4*0.00455625))+exp(-((x-0.066)^2+(y-0.3264)^2+(z--0.129)^2)/(4*0.00455625))+exp(-((x--0.053)^2+(y-0.2074)^2+(z-0.171)^2)/(4*0.00455625))+exp(-((x--0.205)^2+(y-0.3354)^2+(z--0.142)^2)/(4*0.00455625))+exp(-((x-0.2734)^2+(y--0.003)^2+(z-0.015)^2)/(4*0.00455625))+exp(-((x-0.2724)^2+(y-0.2664)^2+(z-0.047)^2)/(4*0.00455625))+exp(-((x--0.205)^2+(y--0.331)^2+(z--0.142)^2)/(4*0.00455625))+exp(-((x-0.134)^2+(y--0.135)^2+(z--0.2904)^2)/(4*0.00455625))+exp(-((x--0.199)^2+(y--0.058)^2+(z--0.1754)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x-0.126)^2+(y--0.151)^2+(z--0.332)^2)/(4*0.00455625))+exp(-((x--0.198)^2+(y--0.331)^2+(z-0.14)^2)/(4*0.00455625))+exp(-((x--0.139)^2+(y-0.131)^2+(z-0.315)^2)/(4*0.00455625))+exp(-((x-0.126)^2+(y--0.151)^2+(z-0.3614)^2)/(4*0.00455625))+exp(-((x--0.145)^2+(y--0.142)^2+(z-0.3484)^2)/(4*0.00455625))+exp(-((x-0.007)^2+(y-0.3964)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x--0.198)^2+(y-0.3354)^2+(z-0.14)^2)/(4*0.00455625))+exp(-((x-0.197)^2+(y-0.3254)^2+(z-0.17)^2)/(4*0.00455625))+exp(-((x-0.3934)^2+(y--0.003)^2+(z-0.014)^2)/(4*0.00455625))+exp(-((x--0.145)^2+(y--0.142)^2+(z--0.345)^2)/(4*0.00455625))+exp(-((x-0.007)^2+(y--0.27)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x-0.194)^2+(y-0.054)^2+(z-0.2)^2)/(4*0.00455625))+exp(-((x--0.273)^2+(y--0.003)^2+(z-0.014)^2)/(4*0.00455625))+exp(-((x-0.06)^2+(y-0.189)^2+(z--0.203)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x--0.001)^2+(y--0.397)^2+(z-0.032)^2)/(4*0.00455625))+exp(-((x-0.135)^2+(y-0.1494)^2+(z--0.3654)^2)/(4*0.00455625))+exp(-((x--0.001)^2+(y-0.2694)^2+(z-0.032)^2)/(4*0.00455625))+exp(-((x-0.188)^2+(y-0.3384)^2+(z--0.157)^2)/(4*0.00455625))+exp(-((x-0.135)^2+(y-0.1494)^2+(z-0.328)^2)/(4*0.00455625))+exp(-((x-0.188)^2+(y--0.328)^2+(z--0.157)^2)/(4*0.00455625))+exp(-((x--0.3264)^2+(y-0.2104)^2+(z-0.156)^2)/(4*0.00455625))+exp(-((x--0.1394)^2+(y--0.132)^2+(z--0.3054)^2)/(4*0.00455625))+exp(-((x-0.06)^2+(y--0.189)^2+(z-0.202)^2)/(4*0.00455625))+exp(-((x-0.393)^2+(y-0.003)^2+(z--0.015)^2)/(4*0.00455625))+exp(-((x--0.2734)^2+(y-0.003)^2+(z--0.015)^2)/(4*0.00455625))+exp(-((x-0.194)^2+(y--0.055)^2+(z--0.1904)^2)/(4*0.00455625))+exp(-((x--0.1364)^2+(y-0.1394)^2+(z-0.358)^2)/(4*0.00455625))+exp(-((x--0.1364)^2+(y-0.1394)^2+(z--0.3354)^2)/(4*0.00455625))+exp(-((x--0.2074)^2+(y-0.3294)^2+(z--0.144)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x--0.136)^2+(y-0.12)^2+(z--0.296)^2)/(4*0.00455625))+exp(-((x-0.395)^2+(y--0.01)^2+(z-0.03)^2)/(4*0.00455625))+exp(-((x-0.053)^2+(y-0.189)^2+(z-0.2084)^2)/(4*0.00455625))+exp(-((x-0.205)^2+(y-0.061)^2+(z--0.172)^2)/(4*0.00455625))+exp(-((x--0.2744)^2+(y--0.2814)^2+(z-0.06)^2)/(4*0.00455625))+exp(-((x--0.075)^2+(y-0.328)^2+(z--0.126)^2)/(4*0.00455625))+exp(-((x--0.075)^2+(y--0.3384)^2+(z--0.126)^2)/(4*0.00455625))+exp(-((x-0.198)^2+(y-0.331)^2+(z--0.14)^2)/(4*0.00455625))+exp(-((x-0.198)^2+(y--0.3354)^2+(z--0.14)^2)/(4*0.00455625))+exp(-((x--0.135)^2+(y--0.1494)^2+(z-0.3654)^2)/(4*0.00455625))+exp(-((x--0.135)^2+(y--0.1494)^2+(z--0.328)^2)/(4*0.00455625))+exp(-((x-0.059)^2+(y--0.2044)^2+(z-0.175)^2)/(4*0.00455625))+exp(-((x--0.2714)^2+(y--0.01)^2+(z-0.03)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x-0.265)^2+(y--0.282)^2+(z-0.0464)^2)/(4*0.00455625))+exp(-((x--0.006)^2+(y--0.273)^2+(z-0.0334)^2)/(4*0.00455625))+exp(-((x-0.199)^2+(y-0.058)^2+(z-0.1754)^2)/(4*0.00455625))+exp(-((x--0.194)^2+(y-0.055)^2+(z-0.1904)^2)/(4*0.00455625))+exp(-((x--0.059)^2+(y-0.2044)^2+(z--0.175)^2)/(4*0.00455625))+exp(-((x-0.336)^2+(y-0.1944)^2+(z--0.145)^2)/(4*0.00455625))+exp(-((x--0.006)^2+(y-0.3934)^2+(z-0.0334)^2)/(4*0.00455625))+exp(-((x-0.333)^2+(y--0.077)^2+(z--0.115)^2)/(4*0.00455625))+exp(-((x--0.3334)^2+(y--0.077)^2+(z--0.115)^2)/(4*0.00455625))+exp(-((x--0.134)^2+(y--0.134)^2+(z--0.301)^2)/(4*0.00455625))+exp(-((x-0.139)^2+(y--0.131)^2+(z--0.315)^2)/(4*0.00455625))+exp(-((x--0.3304)^2+(y-0.1944)^2+(z--0.145)^2)/(4*0.00455625
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(0.62126-w)/17)*(exp(-((x--0.071)^2+(y-0.19)^2+(z-0.1914)^2)/(4*0.00455625))+exp(-((x-0.1364)^2+(y--0.1394)^2+(z--0.358)^2)/(4*0.00455625))+exp(-((x-0.1964)^2+(y--0.3284)^2+(z--0.156)^2)/(4*0.00455625))+exp(-((x-0.3304)^2+(y--0.1944)^2+(z-0.145)^2)/(4*0.00455625))+exp(-((x-0.1364)^2+(y--0.1394)^2+(z-0.3354)^2)/(4*0.00455625))+exp(-((x-0.1354)^2+(y-0.13)^2+(z--0.326)^2)/(4*0.00455625))+exp(-((x-0.2714)^2+(y-0.01)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x-0.1354)^2+(y-0.13)^2+(z-0.3674)^2)/(4*0.00455625))+exp(-((x--0.19)^2+(y-0.071)^2+(z--0.202)^2)/(4*0.00455625))+exp(-((x--0.003)^2+(y-0.395)^2+(z-0.03)^2)/(4*0.00455625))+exp(-((x--0.003)^2+(y--0.2714)^2+(z-0.03)^2)/(4*0.00455625))+exp(-((x--0.137)^2+(y--0.1364)^2+(z-0.3204)^2)/(4*0.00455625))+exp(-((x--0.197)^2+(y--0.3254)^2+(z--0.17)^2)/(4*0.00455625))+exp(-((x--0.395)^2+(y-0.01)^2+(z--0.03)^2)/(4*0.00455625))+exp(-((x--0.336)^2+(y--0.1944)^2+(z-0.145)^2)/(4*0.00455625
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_matenv11: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.189)^2+(y-0.069)^2+(z--0.189)^2)/(4*0.00455625))+exp(-((x-0.341)^2+(y--0.059)^2+(z-0.124)^2)/(4*0.00455625))+exp(-((x--0.3254)^2+(y--0.059)^2+(z-0.124)^2)/(4*0.00455625))+exp(-((x-0.061)^2+(y-0.208)^2+(z-0.17)^2)/(4*0.00455625))+exp(-((x--0.2724)^2+(y--0.2664)^2+(z--0.047)^2)/(4*0.00455625))+exp(-((x-0.001)^2+(y-0.397)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x-0.001)^2+(y--0.2694)^2+(z--0.032)^2)/(4*0.00455625))+exp(-((x-0.136)^2+(y--0.12)^2+(z-0.296)^2)/(4*0.00455625))+exp(-((x--0.1354)^2+(y--0.13)^2+(z-0.326)^2)/(4*0.00455625))+exp(-((x--0.1354)^2+(y--0.13)^2+(z--0.3674)^2)/(4*0.00455625))+exp(-((x--0.2064)^2+(y-0.06)^2+(z--0.176)^2)/(4*0.00455625
The CUSTOM action with label refcv2_matenv11 calculates the following quantities: Quantity | Description |
refcv2_matenv11.value | an arbitrary function |
refcv2_env11: =refcv2_matenv11,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env11 calculates the following quantities: Quantity | Description |
refcv2_env11.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env11..#!custom | the names of the output components for this action depend on the actions input file see the example inputs below for details |
refcv2_matenv12: =refcv2_cmat.x,refcv2_cmat.y,refcv2_cmat.z,refcv2_cmat.w =x,y,z,w =NO =(step(w-0.0001)*step(0.62126-w)/17)*(exp(-((x-0.2074)^2+(y--0.3294)^2+(z-0.144)^2)/(4*0.00455625))+exp(-((x-0.2064)^2+(y--0.06)^2+(z-0.176)^2)/(4*0.00455625))+exp(-((x-0.3954)^2+(y-0.009)^2+(z--0.013)^2)/(4*0.00455625))+exp(-((x--0.271)^2+(y-0.009)^2+(z--0.013)^2)/(4*0.00455625))+exp(-((x--0.119)^2+(y--0.119)^2+(z-0.3)^2)/(4*0.00455625))+exp(-((x-0.068)^2+(y-0.205)^2+(z--0.1614)^2)/(4*0.00455625))+exp(-((x--0.066)^2+(y-0.34)^2+(z-0.129)^2)/(4*0.00455625))+exp(-((x--0.066)^2+(y--0.3264)^2+(z-0.129)^2)/(4*0.00455625))+exp(-((x--0.126)^2+(y-0.151)^2+(z-0.332)^2)/(4*0.00455625))+exp(-((x--0.126)^2+(y-0.151)^2+(z--0.3614)^2)/(4*0.00455625))+exp(-((x--0.265)^2+(y-0.282)^2+(z--0.0464)^2)/(4*0.00455625))+exp(-((x-0.071)^2+(y--0.19)^2+(z--0.1914)^2)/(4*0.00455625
The CUSTOM action with label refcv2_matenv12 calculates the following quantities: Quantity | Description |
refcv2_matenv12.value | an arbitrary function |
refcv2_env12: =refcv2_matenv12,refcv2_ones
The MATRIX_VECTOR_PRODUCT action with label refcv2_env12 calculates the following quantities: Quantity | Description |
refcv2_env12.value | the vector that is obtained by taking the product between the matrix and the vector that were input |
refcv2_env12..#!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,refcv2_env11,refcv2_env12 =NO =v1,v2,v3,v4,v5,v6,v7,v8,v9,v10,v11,v12 =(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)+exp(100*v11)+exp(100*v12
refcv2_mt: =refcv2 ={CUBIC D_0=0.763000 D_MAX=0.763001}
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
# --- End of included input ---
The SUM action with label refcv2_morethan calculates the following quantities: Quantity | Description |
refcv2_morethan.value | the sum |
=500 =COLVAR