Project ID: plumID:22.021
Source: IceIh-Liquid/4-BiasedCoexistence/COEX_0.0atm/265.0K/plumed.smooth.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
...
=1-1728:3
=0.070
=CUSTOM
=refcv
=env1h.pdb
=env2h.pdb
=env3h.pdb
=env4h.pdb
={CUBIC D_0=0.54 D_MAX=0.97}
... 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 |
refcv.mean | the mean of the colvars |
...
=1-1728:3
=0.070
=CUSTOM
=refcv
=env1h.pdb
=env2h.pdb
=env3h.pdb
=env4h.pdb
={CUBIC D_0=0.54 D_MAX=0.97}
=3 =0.0001 =100
... ENVIRONMENTSIMILARITY
# ENVIRONMENTSIMILARITY ...
refcv_cmat: =1-1728:3 =0.6685
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: =1-1728:3
The GROUP action with label refcv_grp calculates somethingrefcv_ones: =576
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(0.6685-w)/17)*(exp(-((x--0.4486)^2+(y-0)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y--0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y--0.1296)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y--0.1296)^2+(z--0.0917)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y--0.1296)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y-0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z--0.4585)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z-0.2751)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0.2594)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0.2594)^2+(z--0.0917)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0.2594)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.1296)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.1296)^2+(z--0.0917)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.1296)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.0049
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(0.6685-w)/17)*(exp(-((x--0.4486)^2+(y-0)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y--0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y-0.1297)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y-0.1297)^2+(z--0.0917)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y-0.1297)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x--0.2239)^2+(y-0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0)^2+(y--0.2594)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0)^2+(y--0.2594)^2+(z--0.0917)^2)/(4*0.0049))+exp(-((x-0)^2+(y--0.2594)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z--0.4585)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z-0.2751)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.1297)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.1297)^2+(z--0.0917)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.1297)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.0049
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(0.6685-w)/17)*(exp(-((x--0.4485)^2+(y-0)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y-0.1296)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y-0.1296)^2+(z-0.0917)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y-0.1296)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0)^2+(y--0.2594)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0)^2+(y--0.2594)^2+(z-0.0917)^2)/(4*0.0049))+exp(-((x-0)^2+(y--0.2594)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z--0.2751)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z-0.4585)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.1296)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.1296)^2+(z-0.0917)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.1296)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.0049
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(0.6685-w)/17)*(exp(-((x--0.4485)^2+(y-0)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y--0.1297)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y--0.1297)^2+(z-0.0917)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y--0.1297)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x--0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z--0.2751)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0)^2+(z-0.4585)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0.2594)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0.2594)^2+(z-0.0917)^2)/(4*0.0049))+exp(-((x-0)^2+(y-0.2594)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.3891)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.1297)^2+(z--0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.1297)^2+(z-0.0917)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y--0.1297)^2+(z-0.3668)^2)/(4*0.0049))+exp(-((x-0.2246)^2+(y-0.389)^2+(z-0)^2)/(4*0.0049))+exp(-((x-0.4492)^2+(y-0)^2+(z-0)^2)/(4*0.0049
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: =refcv_env1,refcv_env2,refcv_env3,refcv_env4 =NO =v1,v2,v3,v4 =(1/100)*log(exp(100*v1)+exp(100*v2)+exp(100*v3)+exp(100*v4
refcv_mt: =refcv ={CUBIC D_0=0.54 D_MAX=0.97}
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
The SUM action with label refcv_morethan calculates the following quantities: Quantity | Description |
refcv_morethan.value | the sum |
refcv_mean: =refcv =NO
# --- End of included input --- The MEAN action with label refcv_mean calculates the following quantities: Quantity | Description |
refcv_mean.value | the sum |