Project ID: plumID:23.040
Source: plumed_analysis/resorcinarene/plumed_rewCVs.dat
Originally used with PLUMED version: 2.6
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
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WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-72 ENTITY1the atoms that make up a molecule that you wish to align=73-144 ENTITY2the atoms that make up a molecule that you wish to align=145-216 ENTITY3the atoms that make up a molecule that you wish to align=217-288 ENTITY4the atoms that make up a molecule that you wish to align=289-360 ENTITY5the atoms that make up a molecule that you wish to align=361-432 ENTITY6the atoms that make up a molecule that you wish to align=433-435 ENTITY7the atoms that make up a molecule that you wish to align=436-438 ENTITY8the atoms that make up a molecule that you wish to align=439-441 ENTITY9the atoms that make up a molecule that you wish to align=442-444 ENTITY10the atoms that make up a molecule that you wish to align=445-447 ENTITY11the atoms that make up a molecule that you wish to align=448-450 ENTITY12the atoms that make up a molecule that you wish to align=451-453 ENTITY13the atoms that make up a molecule that you wish to align=454-456 # Oxygen groups
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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal1_centralC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal1_centralC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal2_centralC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal2_centralC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal3_centralC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal3_centralC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal4_centralC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal4_centralC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal5_centralC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal5_centralC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal6_centralC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal6_centralC ... GROUP
#Tail carbon groups
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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal1_tailC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal1_tailC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal2_tailC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal2_tailC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal3_tailC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal3_tailC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal4_tailC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal4_tailC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal5_tailC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal5_tailC ... 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 ... LABELa label for the action so that its output can be referenced in the input to other actions=cal6_tailC NDX_FILEthe name of index file (gromacs syntax)=index_files/single_index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=cal6_tailC ... GROUP
#Central carbon centers of mass # com_O1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal1_centralC com_O2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal2_centralC com_O3: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal3_centralC com_O4: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal4_centralC com_O5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal5_centralC com_O6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal6_centralC #Tail carbon centers of mass # com_C1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal1_tailC com_C2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal2_tailC com_C3: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal3_tailC com_C4: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal4_tailC com_C5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal5_tailC com_C6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cal6_tailC d_CO1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_C1 d_CO2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O2,com_C2 d_CO3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O3,com_C3 d_CO4: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O4,com_C4 d_CO5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O5,com_C5 d_CO6: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O6,com_C6 d_CO1_comp: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_C1 COMPONENTS calculate the x, y and z components of the distance separately and store them as label d_CO2_comp: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O2,com_C2 COMPONENTS calculate the x, y and z components of the distance separately and store them as label d_CO3_comp: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O3,com_C3 COMPONENTS calculate the x, y and z components of the distance separately and store them as label d_CO4_comp: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O4,com_C4 COMPONENTS calculate the x, y and z components of the distance separately and store them as label d_CO5_comp: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O5,com_C5 COMPONENTS calculate the x, y and z components of the distance separately and store them as label d_CO6_comp: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O6,com_C6 COMPONENTS calculate the x, y and z components of the distance separately and store them as label
p_O1: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_O1 p_O2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_O2 p_O3: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_O3 p_O4: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_O4 p_O5: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_O5 p_O6: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_O6 p_C1: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_C1 p_C2: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_C2 p_C3: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_C3 p_C4: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_C4 p_C5: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_C5 p_C6: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=com_C6 CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_12 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO1,d_CO2,d_CO1_comp.x,d_CO1_comp.y,d_CO1_comp.z,d_CO2_comp.x,d_CO2_comp.y,d_CO2_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_13 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO1,d_CO3,d_CO1_comp.x,d_CO1_comp.y,d_CO1_comp.z,d_CO3_comp.x,d_CO3_comp.y,d_CO3_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_14 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO1,d_CO4,d_CO1_comp.x,d_CO1_comp.y,d_CO1_comp.z,d_CO4_comp.x,d_CO4_comp.y,d_CO4_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_15 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO1,d_CO5,d_CO1_comp.x,d_CO1_comp.y,d_CO1_comp.z,d_CO5_comp.x,d_CO5_comp.y,d_CO5_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_16 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO1,d_CO6,d_CO1_comp.x,d_CO1_comp.y,d_CO1_comp.z,d_CO6_comp.x,d_CO6_comp.y,d_CO6_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_23 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO2,d_CO3,d_CO2_comp.x,d_CO2_comp.y,d_CO2_comp.z,d_CO3_comp.x,d_CO3_comp.y,d_CO3_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_24 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO2,d_CO4,d_CO2_comp.x,d_CO2_comp.y,d_CO2_comp.z,d_CO4_comp.x,d_CO4_comp.y,d_CO4_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_25 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO2,d_CO5,d_CO2_comp.x,d_CO2_comp.y,d_CO2_comp.z,d_CO5_comp.x,d_CO5_comp.y,d_CO5_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_26 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO2,d_CO6,d_CO2_comp.x,d_CO2_comp.y,d_CO2_comp.z,d_CO6_comp.x,d_CO6_comp.y,d_CO6_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_34 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO3,d_CO4,d_CO3_comp.x,d_CO3_comp.y,d_CO3_comp.z,d_CO4_comp.x,d_CO4_comp.y,d_CO4_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_35 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO3,d_CO5,d_CO3_comp.x,d_CO3_comp.y,d_CO3_comp.z,d_CO5_comp.x,d_CO5_comp.y,d_CO5_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_36 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO3,d_CO6,d_CO3_comp.x,d_CO3_comp.y,d_CO3_comp.z,d_CO6_comp.x,d_CO6_comp.y,d_CO6_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_45 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO4,d_CO5,d_CO4_comp.x,d_CO4_comp.y,d_CO4_comp.z,d_CO5_comp.x,d_CO5_comp.y,d_CO5_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_46 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO4,d_CO6,d_CO4_comp.x,d_CO4_comp.y,d_CO4_comp.z,d_CO6_comp.x,d_CO6_comp.y,d_CO6_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=theta_56 VARthe names to give each of the arguments in the function=mod_a,mod_b,ax,ay,az,bx,by,bz ARGthe values input to this function=d_CO5,d_CO6,d_CO5_comp.x,d_CO5_comp.y,d_CO5_comp.z,d_CO6_comp.x,d_CO6_comp.y,d_CO6_comp.z FUNCthe function you wish to evaluate=acos((ax*bx+ay*by+az*bz)/(mod_a*mod_b)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
#Oxygen COMs distances
d_12: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_O2 d_13: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_O3 d_14: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_O4 d_15: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_O5 d_16: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O1,com_O6 d_23: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O2,com_O3 d_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O2,com_O4 d_25: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O2,com_O5 d_26: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O2,com_O6 d_34: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O3,com_O4 d_35: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O3,com_O5 d_36: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O3,com_O6 d_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O4,com_O5 d_46: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O4,com_O6 d_56: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com_O5,com_O6 #Test CV1 CV2 on calix 2 6
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_12 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_12,theta_12 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_12 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_12,theta_12 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_13 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_13,theta_13 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_13 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_13,theta_13 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_14 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_14,theta_14 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_14 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_14,theta_14 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_15 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_15,theta_15 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_15 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_15,theta_15 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_16 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_16,theta_16 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_16 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_16,theta_16 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_23 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_23,theta_23 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_23 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_23,theta_23 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_24 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_24,theta_24 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_24 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_24,theta_24 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_25 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_25,theta_25 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_25 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_25,theta_25 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_26 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_26,theta_26 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_26 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_26,theta_26 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_34 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_34,theta_34 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_34 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_34,theta_34 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_35 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_35,theta_35 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_35 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_35,theta_35 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_36 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_36,theta_36 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_36 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_36,theta_36 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_45 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_45,theta_45 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_45 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_45,theta_45 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_46 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_46,theta_46 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_46 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_46,theta_46 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv1_56 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_56,theta_56 FUNCthe function you wish to evaluate=-(1/(1+d^(12)))*cos(theta) #FUNC=-d*cos(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv2_56 VARthe names to give each of the arguments in the function=d,theta ARGthe values input to this function=d_56,theta_56 FUNCthe function you wish to evaluate=(1/(1+d^(12)))*sin(theta) #FUNC=d*sin(theta) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
# somma delle CV
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=sumCV1 VARthe names to give each of the arguments in the function=cv12,cv13,cv14,cv15,cv16,cv23,cv24,cv25,cv26,cv34,cv35,cv36,cv45,cv46,cv56 ARGthe values input to this function=cv1_12,cv1_13,cv1_14,cv1_15,cv1_16,cv1_23,cv1_24,cv1_25,cv1_26,cv1_34,cv1_35,cv1_36,cv1_45,cv1_46,cv1_56 FUNCthe function you wish to evaluate=cv12+cv13+cv14+cv15+cv16+cv23+cv24+cv25+cv26+cv34+cv35+cv36+cv45+cv46+cv56 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
CUSTOMCalculate a combination of variables using a custom expression. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=sumCV2 VARthe names to give each of the arguments in the function=cv12,cv13,cv14,cv15,cv16,cv23,cv24,cv25,cv26,cv34,cv35,cv36,cv45,cv46,cv56 ARGthe values input to this function=cv2_12,cv2_13,cv2_14,cv2_15,cv2_16,cv2_23,cv2_24,cv2_25,cv2_26,cv2_34,cv2_35,cv2_36,cv2_45,cv2_46,cv2_56 FUNCthe function you wish to evaluate=cv12+cv13+cv14+cv15+cv16+cv23+cv24+cv25+cv26+cv34+cv35+cv36+cv45+cv46+cv56 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... CUSTOM
PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=DISTANCES ARGthe labels of the values that you would like to print to the file=* PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=ANGLES ARGthe labels of the values that you would like to print to the file=theta_12,theta_13,theta_14,theta_15,theta_16,theta_23,theta_24,theta_25,theta_26,theta_34,theta_35,theta_36,theta_45,theta_46,theta_56 PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=CVs ARGthe labels of the values that you would like to print to the file=sumCV1,sumCV2 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