Project ID: plumID:20.014
Source: PLUMED_input_files/AB42_and_10074_G5/plumed/plumed.dat
Originally used with PLUMED version: 2.6.0
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
 |
 |
#SETTINGS NREPLICAS=2 #this is the master plumed.dat file for metadynamic metainference simulations
# define groupsMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=../system/template.pdb The MOLINFO action with label calculates somethinga file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-627the atoms that make up a molecule that you wish to alignENTITY1=628-664the atoms that make up a molecule that you wish to alignFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=1000the frequency with which all the open files should be flushed
#include file with definition of metadynamics CVs on peptideINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=CVs.dat # The command: # INCLUDE FILE=CVs.dat # ensures PLUMED loads the contents of the file called CVs.dat # The contents of this file are shown below (click the red comment to hide them). #This is the metadynamics CV file for CVs on the peptidefile to be included
#CV1 alpha helix The INCLUDE action with label CVs.dat calculates somethingALPHARMSDProbe the alpha helical content of a protein structure. More detailsRESIDUES=1-42this command is used to specify the set of residues that could conceivably form part of the secondary structureTYPE=DRMSDthe manner in which RMSD alignment is performedLESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12}calculate the number of a residue segments that are within a certain target distance of this secondary structure typeLABEL=helixThe SECONDARY_STRUCTURE_RMSD action with label helix calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description helix vector the value calculated by this action
#CV2 sum parallel and anti-parallel beta-contentPARABETARMSDProbe the parallel beta sheet content of your protein structure. More detailsRESIDUES=1-42this command is used to specify the set of residues that could conceivably form part of the secondary structureTYPE=DRMSDthe manner in which RMSD alignment is performedLESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12}calculate the number of a residue segments that are within a certain target distance of this secondary structure typeLABEL=parThe LOWEST action with label par calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description par vector the smallest element in the input vector ANTIBETARMSDProbe the antiparallel beta sheet content of your protein structure. More detailsRESIDUES=1-42this command is used to specify the set of residues that could conceivably form part of the secondary structureTYPE=DRMSDthe manner in which RMSD alignment is performedLESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12}calculate the number of a residue segments that are within a certain target distance of this secondary structure typeLABEL=antiThe SECONDARY_STRUCTURE_RMSD action with label anti calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description anti vector the value calculated by this action COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=par.lessthan,anti.lessthanthe input to this functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLABEL=betaThe COMBINE action with label beta calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description beta scalar a linear compbination
#CV3 radius of gyration caThe GROUP action with label ca calculates the following quantities::
Quantity Type Description ca atoms indices of atoms specified in GROUP GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=5,17,27,42,62,86,103,115,126,133,154,169,185,202,219,236,258,277,293,313,333,343,358,370,386,393,404,418,440,447,457,476,495,502,521,538,554,561,568,584,600,619 rgyrThe GYRATION action with label rgyr calculates the following quantities:the numerical indexes for the set of atoms in the group:
Quantity Type Description rgyr scalar the radius of gyration GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsATOMS=cathe group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances
#CV4 contacts between hydrophobic residues calculated as the number of Cbeta carbon couples closer than 0.6 nmCOORDINATIONCalculate coordination numbers. More detailsGROUPA=19,44,171,260,279,295,315,335,372,449,459,478,504,523,540,570,586,602,621First list of atomsR_0=0.6The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=1.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=hydroThe COORDINATION action with label hydro calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description hydro scalar the value of the coordination
#CV5 the number of salt-bridges calculated as the number of couples of heavy atoms from the charged group closer than 0.6 nm #GROUP A is all the heavy atoms from RCOO- group of aspartic acids and glutamic acids #GROUP B is all the heavy atoms from RHN3+ from lysines or (RNHC(NH2)2+) of argininesCOORDINATIONCalculate coordination numbers. More detailsGROUPA=10,11,12,35,36,37,108,109,110,162,163,164,351,352,353,363,364,365First list of atomsGROUPB=75,76,77,78,79,80,81,250,251,252,253,432,433,434,435Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=0.6The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=1.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=saltThe COORDINATION action with label salt calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description salt scalar the value of the coordination
#CV6 correlation between consecutive psi torsion angles.DIHCOR...Measures the degree of similarity between dihedral angles. More detailsATOMS1=the set of 8 atoms that are being used each of the dihedral correlation values@psi-1,the four atoms that are required to calculate the psi dihedral for residue 1. Click here for more information.@psi-2the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.ATOMS2=the set of 8 atoms that are being used each of the dihedral correlation values@psi-2,the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.@psi-3the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information.ATOMS3=the set of 8 atoms that are being used each of the dihedral correlation values@psi-3,the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information.@psi-4the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.ATOMS4=the set of 8 atoms that are being used each of the dihedral correlation values@psi-4,the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.@psi-5the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.ATOMS5=the set of 8 atoms that are being used each of the dihedral correlation values@psi-5,the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.@psi-6the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information.ATOMS6=the set of 8 atoms that are being used each of the dihedral correlation values@psi-6,the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information.@psi-7the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.ATOMS7=the set of 8 atoms that are being used each of the dihedral correlation values@psi-7,the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.@psi-8the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.ATOMS8=the set of 8 atoms that are being used each of the dihedral correlation values@psi-8,the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.@psi-9the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information.ATOMS9=the set of 8 atoms that are being used each of the dihedral correlation values@psi-9,the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information.@psi-10the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information.ATOMS10=the set of 8 atoms that are being used each of the dihedral correlation values@psi-10,the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information.@psi-11the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information.ATOMS11=the set of 8 atoms that are being used each of the dihedral correlation values@psi-11,the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information.@psi-12the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information.ATOMS12=the set of 8 atoms that are being used each of the dihedral correlation values@psi-12,the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information.@psi-13the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information.ATOMS13=the set of 8 atoms that are being used each of the dihedral correlation values@psi-13,the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information.@psi-14the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information.ATOMS14=the set of 8 atoms that are being used each of the dihedral correlation values@psi-14,the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information.@psi-15the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information.ATOMS15=the set of 8 atoms that are being used each of the dihedral correlation values@psi-15,the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information.@psi-16the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information.ATOMS16=the set of 8 atoms that are being used each of the dihedral correlation values@psi-16,the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information.@psi-17the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information.ATOMS17=the set of 8 atoms that are being used each of the dihedral correlation values@psi-17,the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information.@psi-18the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information.ATOMS18=the set of 8 atoms that are being used each of the dihedral correlation values@psi-18,the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information.@psi-19the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information.ATOMS19=the set of 8 atoms that are being used each of the dihedral correlation values@psi-19,the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information.@psi-20the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information.ATOMS20=the set of 8 atoms that are being used each of the dihedral correlation values@psi-20,the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information.@psi-21the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information.ATOMS21=the set of 8 atoms that are being used each of the dihedral correlation values@psi-21,the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information.@psi-22the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information.ATOMS22=the set of 8 atoms that are being used each of the dihedral correlation values@psi-22,the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information.@psi-23the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information.ATOMS23=the set of 8 atoms that are being used each of the dihedral correlation values@psi-23,the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information.@psi-24the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information.ATOMS24=the set of 8 atoms that are being used each of the dihedral correlation values@psi-24,the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information.@psi-25the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information.ATOMS25=the set of 8 atoms that are being used each of the dihedral correlation values@psi-25,the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information.@psi-26the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information.ATOMS26=the set of 8 atoms that are being used each of the dihedral correlation values@psi-26,the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information.@psi-27the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information.ATOMS27=the set of 8 atoms that are being used each of the dihedral correlation values@psi-27,the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information.@psi-28the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information.ATOMS28=the set of 8 atoms that are being used each of the dihedral correlation values@psi-28,the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information.@psi-29the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information.ATOMS29=the set of 8 atoms that are being used each of the dihedral correlation values@psi-29,the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information.@psi-30the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information.ATOMS30=the set of 8 atoms that are being used each of the dihedral correlation values@psi-30,the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information.@psi-31the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information.ATOMS31=the set of 8 atoms that are being used each of the dihedral correlation values@psi-31,the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information.@psi-32the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information.ATOMS32=the set of 8 atoms that are being used each of the dihedral correlation values@psi-32,the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information.@psi-33the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information.ATOMS33=the set of 8 atoms that are being used each of the dihedral correlation values@psi-33,the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information.@psi-34the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information.ATOMS34=the set of 8 atoms that are being used each of the dihedral correlation values@psi-34,the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information.@psi-35the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information.ATOMS35=the set of 8 atoms that are being used each of the dihedral correlation values@psi-35,the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information.@psi-36the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information.ATOMS36=the set of 8 atoms that are being used each of the dihedral correlation values@psi-36,the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information.@psi-37the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information.ATOMS37=the set of 8 atoms that are being used each of the dihedral correlation values@psi-37,the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information.@psi-38the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information.ATOMS38=the set of 8 atoms that are being used each of the dihedral correlation values@psi-38,the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information.@psi-39the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information.ATOMS39=the set of 8 atoms that are being used each of the dihedral correlation values@psi-39,the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information.@psi-40the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information.ATOMS40=the set of 8 atoms that are being used each of the dihedral correlation values@psi-40,the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information.@psi-41the four atoms that are required to calculate the psi dihedral for residue 41. Click here for more information.LABEL=dihcorThe SUM action with label dihcor calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description dihcor scalar the sum of all the elements in the input vector NOPBC... DIHCORignore the periodic boundary conditions when calculating distances
# --- End of included input ---
#include file with definition of metadynamics CVs involving the small moleculeINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=CVs_drug.dat # The command: # INCLUDE FILE=CVs_drug.dat # ensures PLUMED loads the contents of the file called CVs_drug.dat # The contents of this file are shown below (click the red comment to hide them). #This is the metadynamics CV file for CVs involving the small moleculefile to be included
#BELOW ARE SOME CVS BETWEEN 14 regions and the ligand based on CA atoms The INCLUDE action with label CVs_drug.dat calculates somethingmolThe GROUP action with label mol calculates the following quantities::
Quantity Type Description mol atoms indices of atoms specified in GROUP GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=../system/index.ndxthe name of index file (gromacs syntax)NDX_GROUP=liganthe name of the group to be imported (gromacs syntax) - first group found is used by default
# AB42 region 1, res 1-3COORDINATIONCalculate coordination numbers. More detailsGROUPA=5,17,27First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg1The COORDINATION action with label reg1 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions# AB42 region 2, res 4-6
Quantity Type Description reg1 scalar the value of the coordination COORDINATIONCalculate coordination numbers. More detailsGROUPA=42,62,86First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg2The COORDINATION action with label reg2 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg2 scalar the value of the coordination
# AB42 region 3, res 7-9COORDINATIONCalculate coordination numbers. More detailsGROUPA=103,115,126First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg3The COORDINATION action with label reg3 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg3 scalar the value of the coordination
# AB42 region 4, res 10-12COORDINATIONCalculate coordination numbers. More detailsGROUPA=133,154,169First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg4The COORDINATION action with label reg4 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg4 scalar the value of the coordination
# AB42 region 5, res 13-15COORDINATIONCalculate coordination numbers. More detailsGROUPA=185,202,219First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg5The COORDINATION action with label reg5 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg5 scalar the value of the coordination
# AB42 region 6, res 16-18COORDINATIONCalculate coordination numbers. More detailsGROUPA=236,258,277First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg6The COORDINATION action with label reg6 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg6 scalar the value of the coordination
# AB42 region 7, res 19-21COORDINATIONCalculate coordination numbers. More detailsGROUPA=293,313,333First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg7The COORDINATION action with label reg7 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg7 scalar the value of the coordination
# AB42 region 8, res 22-24COORDINATIONCalculate coordination numbers. More detailsGROUPA=343,358,370First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg8The COORDINATION action with label reg8 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg8 scalar the value of the coordination
# AB42 region 9, res 25-27COORDINATIONCalculate coordination numbers. More detailsGROUPA=386,393,404First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg9The COORDINATION action with label reg9 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg9 scalar the value of the coordination
# AB42 region 10, res 28-30COORDINATIONCalculate coordination numbers. More detailsGROUPA=418,440,447First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg10The COORDINATION action with label reg10 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg10 scalar the value of the coordination
# AB42 region 11, res 31-33COORDINATIONCalculate coordination numbers. More detailsGROUPA=457,476,495First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg11The COORDINATION action with label reg11 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg11 scalar the value of the coordination
# AB42 region 12, res 34-36COORDINATIONCalculate coordination numbers. More detailsGROUPA=502,521,538First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg12The COORDINATION action with label reg12 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg12 scalar the value of the coordination
# AB42 region 13, res 37-39COORDINATIONCalculate coordination numbers. More detailsGROUPA=554,561,568First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg13The COORDINATION action with label reg13 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg13 scalar the value of the coordination
# AB42 region 14, res 40-42COORDINATIONCalculate coordination numbers. More detailsGROUPA=584,600,619First list of atomsGROUPB=molSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.0The r_0 parameter of the switching functionNOPBCignore the periodic boundary conditions when calculating distancesNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.0The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listLABEL=reg14The COORDINATION action with label reg14 calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description reg14 scalar the value of the coordination
# Ligand soft dihedrals ligtor1The TORSION action with label ligtor1 calculates the following quantities::
Quantity Type Description ligtor1 scalar the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=641,628,629,640the four atoms involved in the torsional angleNOPBCligtor2The TORSION action with label ligtor2 calculates the following quantities:ignore the periodic boundary conditions when calculating distances:
Quantity Type Description ligtor2 scalar the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=642,641,628,629the four atoms involved in the torsional angleNOPBCligtor3The TORSION action with label ligtor3 calculates the following quantities:ignore the periodic boundary conditions when calculating distances:
Quantity Type Description ligtor3 scalar the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=634,635,636,637the four atoms involved in the torsional angleNOPBCligtor4The TORSION action with label ligtor4 calculates the following quantities:ignore the periodic boundary conditions when calculating distances:
Quantity Type Description ligtor4 scalar the TORSION involving these atoms TORSIONCalculate a torsional angle. More detailsATOMS=641,646,647,648the four atoms involved in the torsional angleNOPBCignore the periodic boundary conditions when calculating distances
# --- End of included input ---
# Chemical shifts at 278 K csThe CS2BACKBONE action with label cs calculates the following quantities::
Quantity Type Description cs.ca-0-2 scalar the calculated Ca carbon chemical shifts This is the 0-2th of these quantities cs.ca-0-3 scalar the calculated Ca carbon chemical shifts This is the 0-3th of these quantities cs.ca-0-4 scalar the calculated Ca carbon chemical shifts This is the 0-4th of these quantities cs.ca-0-5 scalar the calculated Ca carbon chemical shifts This is the 0-5th of these quantities cs.ca-0-7 scalar the calculated Ca carbon chemical shifts This is the 0-7th of these quantities cs.ca-0-8 scalar the calculated Ca carbon chemical shifts This is the 0-8th of these quantities cs.ca-0-9 scalar the calculated Ca carbon chemical shifts This is the 0-9th of these quantities cs.ca-0-10 scalar the calculated Ca carbon chemical shifts This is the 0-10th of these quantities cs.ca-0-11 scalar the calculated Ca carbon chemical shifts This is the 0-11th of these quantities cs.ca-0-12 scalar the calculated Ca carbon chemical shifts This is the 0-12th of these quantities cs.ca-0-15 scalar the calculated Ca carbon chemical shifts This is the 0-15th of these quantities cs.ca-0-16 scalar the calculated Ca carbon chemical shifts This is the 0-16th of these quantities cs.ca-0-17 scalar the calculated Ca carbon chemical shifts This is the 0-17th of these quantities cs.ca-0-18 scalar the calculated Ca carbon chemical shifts This is the 0-18th of these quantities cs.ca-0-19 scalar the calculated Ca carbon chemical shifts This is the 0-19th of these quantities cs.ca-0-20 scalar the calculated Ca carbon chemical shifts This is the 0-20th of these quantities cs.ca-0-21 scalar the calculated Ca carbon chemical shifts This is the 0-21th of these quantities cs.ca-0-22 scalar the calculated Ca carbon chemical shifts This is the 0-22th of these quantities cs.ca-0-23 scalar the calculated Ca carbon chemical shifts This is the 0-23th of these quantities cs.ca-0-24 scalar the calculated Ca carbon chemical shifts This is the 0-24th of these quantities cs.ca-0-25 scalar the calculated Ca carbon chemical shifts This is the 0-25th of these quantities cs.ca-0-26 scalar the calculated Ca carbon chemical shifts This is the 0-26th of these quantities cs.ca-0-27 scalar the calculated Ca carbon chemical shifts This is the 0-27th of these quantities cs.ca-0-28 scalar the calculated Ca carbon chemical shifts This is the 0-28th of these quantities cs.ca-0-29 scalar the calculated Ca carbon chemical shifts This is the 0-29th of these quantities cs.ca-0-30 scalar the calculated Ca carbon chemical shifts This is the 0-30th of these quantities cs.ca-0-31 scalar the calculated Ca carbon chemical shifts This is the 0-31th of these quantities cs.ca-0-32 scalar the calculated Ca carbon chemical shifts This is the 0-32th of these quantities cs.ca-0-33 scalar the calculated Ca carbon chemical shifts This is the 0-33th of these quantities cs.ca-0-34 scalar the calculated Ca carbon chemical shifts This is the 0-34th of these quantities cs.ca-0-35 scalar the calculated Ca carbon chemical shifts This is the 0-35th of these quantities cs.ca-0-36 scalar the calculated Ca carbon chemical shifts This is the 0-36th of these quantities cs.ca-0-37 scalar the calculated Ca carbon chemical shifts This is the 0-37th of these quantities cs.ca-0-38 scalar the calculated Ca carbon chemical shifts This is the 0-38th of these quantities cs.ca-0-39 scalar the calculated Ca carbon chemical shifts This is the 0-39th of these quantities cs.ca-0-40 scalar the calculated Ca carbon chemical shifts This is the 0-40th of these quantities cs.ca-0-41 scalar the calculated Ca carbon chemical shifts This is the 0-41th of these quantities cs.cb-0-2 scalar the calculated Cb carbon chemical shifts This is the 0-2th of these quantities cs.cb-0-3 scalar the calculated Cb carbon chemical shifts This is the 0-3th of these quantities cs.cb-0-4 scalar the calculated Cb carbon chemical shifts This is the 0-4th of these quantities cs.cb-0-5 scalar the calculated Cb carbon chemical shifts This is the 0-5th of these quantities cs.cb-0-7 scalar the calculated Cb carbon chemical shifts This is the 0-7th of these quantities cs.cb-0-8 scalar the calculated Cb carbon chemical shifts This is the 0-8th of these quantities cs.cb-0-10 scalar the calculated Cb carbon chemical shifts This is the 0-10th of these quantities cs.cb-0-11 scalar the calculated Cb carbon chemical shifts This is the 0-11th of these quantities cs.cb-0-12 scalar the calculated Cb carbon chemical shifts This is the 0-12th of these quantities cs.cb-0-16 scalar the calculated Cb carbon chemical shifts This is the 0-16th of these quantities cs.cb-0-17 scalar the calculated Cb carbon chemical shifts This is the 0-17th of these quantities cs.cb-0-18 scalar the calculated Cb carbon chemical shifts This is the 0-18th of these quantities cs.cb-0-19 scalar the calculated Cb carbon chemical shifts This is the 0-19th of these quantities cs.cb-0-20 scalar the calculated Cb carbon chemical shifts This is the 0-20th of these quantities cs.cb-0-21 scalar the calculated Cb carbon chemical shifts This is the 0-21th of these quantities cs.cb-0-22 scalar the calculated Cb carbon chemical shifts This is the 0-22th of these quantities cs.cb-0-23 scalar the calculated Cb carbon chemical shifts This is the 0-23th of these quantities cs.cb-0-24 scalar the calculated Cb carbon chemical shifts This is the 0-24th of these quantities cs.cb-0-26 scalar the calculated Cb carbon chemical shifts This is the 0-26th of these quantities cs.cb-0-27 scalar the calculated Cb carbon chemical shifts This is the 0-27th of these quantities cs.cb-0-28 scalar the calculated Cb carbon chemical shifts This is the 0-28th of these quantities cs.cb-0-30 scalar the calculated Cb carbon chemical shifts This is the 0-30th of these quantities cs.cb-0-34 scalar the calculated Cb carbon chemical shifts This is the 0-34th of these quantities cs.cb-0-35 scalar the calculated Cb carbon chemical shifts This is the 0-35th of these quantities cs.cb-0-36 scalar the calculated Cb carbon chemical shifts This is the 0-36th of these quantities cs.cb-0-39 scalar the calculated Cb carbon chemical shifts This is the 0-39th of these quantities cs.cb-0-40 scalar the calculated Cb carbon chemical shifts This is the 0-40th of these quantities cs.co-0-2 scalar the calculated C' carbon chemical shifts This is the 0-2th of these quantities cs.co-0-3 scalar the calculated C' carbon chemical shifts This is the 0-3th of these quantities cs.co-0-4 scalar the calculated C' carbon chemical shifts This is the 0-4th of these quantities cs.co-0-5 scalar the calculated C' carbon chemical shifts This is the 0-5th of these quantities cs.co-0-7 scalar the calculated C' carbon chemical shifts This is the 0-7th of these quantities cs.co-0-8 scalar the calculated C' carbon chemical shifts This is the 0-8th of these quantities cs.co-0-9 scalar the calculated C' carbon chemical shifts This is the 0-9th of these quantities cs.co-0-10 scalar the calculated C' carbon chemical shifts This is the 0-10th of these quantities cs.co-0-11 scalar the calculated C' carbon chemical shifts This is the 0-11th of these quantities cs.co-0-12 scalar the calculated C' carbon chemical shifts This is the 0-12th of these quantities cs.co-0-15 scalar the calculated C' carbon chemical shifts This is the 0-15th of these quantities cs.co-0-16 scalar the calculated C' carbon chemical shifts This is the 0-16th of these quantities cs.co-0-17 scalar the calculated C' carbon chemical shifts This is the 0-17th of these quantities cs.co-0-18 scalar the calculated C' carbon chemical shifts This is the 0-18th of these quantities cs.co-0-19 scalar the calculated C' carbon chemical shifts This is the 0-19th of these quantities cs.co-0-20 scalar the calculated C' carbon chemical shifts This is the 0-20th of these quantities cs.co-0-21 scalar the calculated C' carbon chemical shifts This is the 0-21th of these quantities cs.co-0-22 scalar the calculated C' carbon chemical shifts This is the 0-22th of these quantities cs.co-0-23 scalar the calculated C' carbon chemical shifts This is the 0-23th of these quantities cs.co-0-24 scalar the calculated C' carbon chemical shifts This is the 0-24th of these quantities cs.co-0-25 scalar the calculated C' carbon chemical shifts This is the 0-25th of these quantities cs.co-0-26 scalar the calculated C' carbon chemical shifts This is the 0-26th of these quantities cs.co-0-27 scalar the calculated C' carbon chemical shifts This is the 0-27th of these quantities cs.co-0-28 scalar the calculated C' carbon chemical shifts This is the 0-28th of these quantities cs.co-0-29 scalar the calculated C' carbon chemical shifts This is the 0-29th of these quantities cs.co-0-30 scalar the calculated C' carbon chemical shifts This is the 0-30th of these quantities cs.co-0-31 scalar the calculated C' carbon chemical shifts This is the 0-31th of these quantities cs.co-0-32 scalar the calculated C' carbon chemical shifts This is the 0-32th of these quantities cs.co-0-33 scalar the calculated C' carbon chemical shifts This is the 0-33th of these quantities cs.co-0-34 scalar the calculated C' carbon chemical shifts This is the 0-34th of these quantities cs.co-0-35 scalar the calculated C' carbon chemical shifts This is the 0-35th of these quantities cs.co-0-36 scalar the calculated C' carbon chemical shifts This is the 0-36th of these quantities cs.co-0-37 scalar the calculated C' carbon chemical shifts This is the 0-37th of these quantities cs.co-0-38 scalar the calculated C' carbon chemical shifts This is the 0-38th of these quantities cs.co-0-39 scalar the calculated C' carbon chemical shifts This is the 0-39th of these quantities cs.co-0-40 scalar the calculated C' carbon chemical shifts This is the 0-40th of these quantities cs.co-0-41 scalar the calculated C' carbon chemical shifts This is the 0-41th of these quantities cs.ha-0-2 scalar the calculated Ha hydrogen chemical shifts This is the 0-2th of these quantities cs.ha-0-3 scalar the calculated Ha hydrogen chemical shifts This is the 0-3th of these quantities cs.ha-0-4 scalar the calculated Ha hydrogen chemical shifts This is the 0-4th of these quantities cs.ha-0-5 scalar the calculated Ha hydrogen chemical shifts This is the 0-5th of these quantities cs.ha-0-7 scalar the calculated Ha hydrogen chemical shifts This is the 0-7th of these quantities cs.ha-0-8 scalar the calculated Ha hydrogen chemical shifts This is the 0-8th of these quantities cs.ha-0-10 scalar the calculated Ha hydrogen chemical shifts This is the 0-10th of these quantities cs.ha-0-11 scalar the calculated Ha hydrogen chemical shifts This is the 0-11th of these quantities cs.ha-0-12 scalar the calculated Ha hydrogen chemical shifts This is the 0-12th of these quantities cs.ha-0-15 scalar the calculated Ha hydrogen chemical shifts This is the 0-15th of these quantities cs.ha-0-16 scalar the calculated Ha hydrogen chemical shifts This is the 0-16th of these quantities cs.ha-0-17 scalar the calculated Ha hydrogen chemical shifts This is the 0-17th of these quantities cs.ha-0-18 scalar the calculated Ha hydrogen chemical shifts This is the 0-18th of these quantities cs.ha-0-19 scalar the calculated Ha hydrogen chemical shifts This is the 0-19th of these quantities cs.ha-0-20 scalar the calculated Ha hydrogen chemical shifts This is the 0-20th of these quantities cs.ha-0-21 scalar the calculated Ha hydrogen chemical shifts This is the 0-21th of these quantities cs.ha-0-22 scalar the calculated Ha hydrogen chemical shifts This is the 0-22th of these quantities cs.ha-0-23 scalar the calculated Ha hydrogen chemical shifts This is the 0-23th of these quantities cs.ha-0-24 scalar the calculated Ha hydrogen chemical shifts This is the 0-24th of these quantities cs.ha-0-26 scalar the calculated Ha hydrogen chemical shifts This is the 0-26th of these quantities cs.ha-0-27 scalar the calculated Ha hydrogen chemical shifts This is the 0-27th of these quantities cs.ha-0-28 scalar the calculated Ha hydrogen chemical shifts This is the 0-28th of these quantities cs.ha-0-30 scalar the calculated Ha hydrogen chemical shifts This is the 0-30th of these quantities cs.ha-0-31 scalar the calculated Ha hydrogen chemical shifts This is the 0-31th of these quantities cs.ha-0-32 scalar the calculated Ha hydrogen chemical shifts This is the 0-32th of these quantities cs.ha-0-34 scalar the calculated Ha hydrogen chemical shifts This is the 0-34th of these quantities cs.ha-0-35 scalar the calculated Ha hydrogen chemical shifts This is the 0-35th of these quantities cs.ha-0-36 scalar the calculated Ha hydrogen chemical shifts This is the 0-36th of these quantities cs.ha-0-39 scalar the calculated Ha hydrogen chemical shifts This is the 0-39th of these quantities cs.ha-0-40 scalar the calculated Ha hydrogen chemical shifts This is the 0-40th of these quantities cs.ha-0-41 scalar the calculated Ha hydrogen chemical shifts This is the 0-41th of these quantities cs.hn-0-2 scalar the calculated H hydrogen chemical shifts This is the 0-2th of these quantities cs.hn-0-3 scalar the calculated H hydrogen chemical shifts This is the 0-3th of these quantities cs.hn-0-4 scalar the calculated H hydrogen chemical shifts This is the 0-4th of these quantities cs.hn-0-5 scalar the calculated H hydrogen chemical shifts This is the 0-5th of these quantities cs.hn-0-7 scalar the calculated H hydrogen chemical shifts This is the 0-7th of these quantities cs.hn-0-8 scalar the calculated H hydrogen chemical shifts This is the 0-8th of these quantities cs.hn-0-9 scalar the calculated H hydrogen chemical shifts This is the 0-9th of these quantities cs.hn-0-10 scalar the calculated H hydrogen chemical shifts This is the 0-10th of these quantities cs.hn-0-11 scalar the calculated H hydrogen chemical shifts This is the 0-11th of these quantities cs.hn-0-12 scalar the calculated H hydrogen chemical shifts This is the 0-12th of these quantities cs.hn-0-15 scalar the calculated H hydrogen chemical shifts This is the 0-15th of these quantities cs.hn-0-16 scalar the calculated H hydrogen chemical shifts This is the 0-16th of these quantities cs.hn-0-17 scalar the calculated H hydrogen chemical shifts This is the 0-17th of these quantities cs.hn-0-18 scalar the calculated H hydrogen chemical shifts This is the 0-18th of these quantities cs.hn-0-19 scalar the calculated H hydrogen chemical shifts This is the 0-19th of these quantities cs.hn-0-20 scalar the calculated H hydrogen chemical shifts This is the 0-20th of these quantities cs.hn-0-21 scalar the calculated H hydrogen chemical shifts This is the 0-21th of these quantities cs.hn-0-22 scalar the calculated H hydrogen chemical shifts This is the 0-22th of these quantities cs.hn-0-23 scalar the calculated H hydrogen chemical shifts This is the 0-23th of these quantities cs.hn-0-24 scalar the calculated H hydrogen chemical shifts This is the 0-24th of these quantities cs.hn-0-25 scalar the calculated H hydrogen chemical shifts This is the 0-25th of these quantities cs.hn-0-26 scalar the calculated H hydrogen chemical shifts This is the 0-26th of these quantities cs.hn-0-27 scalar the calculated H hydrogen chemical shifts This is the 0-27th of these quantities cs.hn-0-28 scalar the calculated H hydrogen chemical shifts This is the 0-28th of these quantities cs.hn-0-29 scalar the calculated H hydrogen chemical shifts This is the 0-29th of these quantities cs.hn-0-30 scalar the calculated H hydrogen chemical shifts This is the 0-30th of these quantities cs.hn-0-31 scalar the calculated H hydrogen chemical shifts This is the 0-31th of these quantities cs.hn-0-32 scalar the calculated H hydrogen chemical shifts This is the 0-32th of these quantities cs.hn-0-33 scalar the calculated H hydrogen chemical shifts This is the 0-33th of these quantities cs.hn-0-34 scalar the calculated H hydrogen chemical shifts This is the 0-34th of these quantities cs.hn-0-35 scalar the calculated H hydrogen chemical shifts This is the 0-35th of these quantities cs.hn-0-36 scalar the calculated H hydrogen chemical shifts This is the 0-36th of these quantities cs.hn-0-37 scalar the calculated H hydrogen chemical shifts This is the 0-37th of these quantities cs.hn-0-38 scalar the calculated H hydrogen chemical shifts This is the 0-38th of these quantities cs.hn-0-39 scalar the calculated H hydrogen chemical shifts This is the 0-39th of these quantities cs.hn-0-40 scalar the calculated H hydrogen chemical shifts This is the 0-40th of these quantities cs.hn-0-41 scalar the calculated H hydrogen chemical shifts This is the 0-41th of these quantities cs.nh-0-2 scalar the calculated N nitrogen chemical shifts This is the 0-2th of these quantities cs.nh-0-3 scalar the calculated N nitrogen chemical shifts This is the 0-3th of these quantities cs.nh-0-4 scalar the calculated N nitrogen chemical shifts This is the 0-4th of these quantities cs.nh-0-5 scalar the calculated N nitrogen chemical shifts This is the 0-5th of these quantities cs.nh-0-7 scalar the calculated N nitrogen chemical shifts This is the 0-7th of these quantities cs.nh-0-8 scalar the calculated N nitrogen chemical shifts This is the 0-8th of these quantities cs.nh-0-9 scalar the calculated N nitrogen chemical shifts This is the 0-9th of these quantities cs.nh-0-10 scalar the calculated N nitrogen chemical shifts This is the 0-10th of these quantities cs.nh-0-11 scalar the calculated N nitrogen chemical shifts This is the 0-11th of these quantities cs.nh-0-12 scalar the calculated N nitrogen chemical shifts This is the 0-12th of these quantities cs.nh-0-15 scalar the calculated N nitrogen chemical shifts This is the 0-15th of these quantities cs.nh-0-16 scalar the calculated N nitrogen chemical shifts This is the 0-16th of these quantities cs.nh-0-17 scalar the calculated N nitrogen chemical shifts This is the 0-17th of these quantities cs.nh-0-18 scalar the calculated N nitrogen chemical shifts This is the 0-18th of these quantities cs.nh-0-19 scalar the calculated N nitrogen chemical shifts This is the 0-19th of these quantities cs.nh-0-20 scalar the calculated N nitrogen chemical shifts This is the 0-20th of these quantities cs.nh-0-21 scalar the calculated N nitrogen chemical shifts This is the 0-21th of these quantities cs.nh-0-22 scalar the calculated N nitrogen chemical shifts This is the 0-22th of these quantities cs.nh-0-23 scalar the calculated N nitrogen chemical shifts This is the 0-23th of these quantities cs.nh-0-24 scalar the calculated N nitrogen chemical shifts This is the 0-24th of these quantities cs.nh-0-25 scalar the calculated N nitrogen chemical shifts This is the 0-25th of these quantities cs.nh-0-26 scalar the calculated N nitrogen chemical shifts This is the 0-26th of these quantities cs.nh-0-27 scalar the calculated N nitrogen chemical shifts This is the 0-27th of these quantities cs.nh-0-28 scalar the calculated N nitrogen chemical shifts This is the 0-28th of these quantities cs.nh-0-29 scalar the calculated N nitrogen chemical shifts This is the 0-29th of these quantities cs.nh-0-30 scalar the calculated N nitrogen chemical shifts This is the 0-30th of these quantities cs.nh-0-31 scalar the calculated N nitrogen chemical shifts This is the 0-31th of these quantities cs.nh-0-32 scalar the calculated N nitrogen chemical shifts This is the 0-32th of these quantities cs.nh-0-33 scalar the calculated N nitrogen chemical shifts This is the 0-33th of these quantities cs.nh-0-34 scalar the calculated N nitrogen chemical shifts This is the 0-34th of these quantities cs.nh-0-35 scalar the calculated N nitrogen chemical shifts This is the 0-35th of these quantities cs.nh-0-36 scalar the calculated N nitrogen chemical shifts This is the 0-36th of these quantities cs.nh-0-37 scalar the calculated N nitrogen chemical shifts This is the 0-37th of these quantities cs.nh-0-38 scalar the calculated N nitrogen chemical shifts This is the 0-38th of these quantities cs.nh-0-39 scalar the calculated N nitrogen chemical shifts This is the 0-39th of these quantities cs.nh-0-40 scalar the calculated N nitrogen chemical shifts This is the 0-40th of these quantities cs.nh-0-41 scalar the calculated N nitrogen chemical shifts This is the 0-41th of these quantities cs.expca-0-2 scalar the experimental Ca carbon chemical shifts This is the 0-2th of these quantities cs.expca-0-3 scalar the experimental Ca carbon chemical shifts This is the 0-3th of these quantities cs.expca-0-4 scalar the experimental Ca carbon chemical shifts This is the 0-4th of these quantities cs.expca-0-5 scalar the experimental Ca carbon chemical shifts This is the 0-5th of these quantities cs.expca-0-7 scalar the experimental Ca carbon chemical shifts This is the 0-7th of these quantities cs.expca-0-8 scalar the experimental Ca carbon chemical shifts This is the 0-8th of these quantities cs.expca-0-9 scalar the experimental Ca carbon chemical shifts This is the 0-9th of these quantities cs.expca-0-10 scalar the experimental Ca carbon chemical shifts This is the 0-10th of these quantities cs.expca-0-11 scalar the experimental Ca carbon chemical shifts This is the 0-11th of these quantities cs.expca-0-12 scalar the experimental Ca carbon chemical shifts This is the 0-12th of these quantities cs.expca-0-15 scalar the experimental Ca carbon chemical shifts This is the 0-15th of these quantities cs.expca-0-16 scalar the experimental Ca carbon chemical shifts This is the 0-16th of these quantities cs.expca-0-17 scalar the experimental Ca carbon chemical shifts This is the 0-17th of these quantities cs.expca-0-18 scalar the experimental Ca carbon chemical shifts This is the 0-18th of these quantities cs.expca-0-19 scalar the experimental Ca carbon chemical shifts This is the 0-19th of these quantities cs.expca-0-20 scalar the experimental Ca carbon chemical shifts This is the 0-20th of these quantities cs.expca-0-21 scalar the experimental Ca carbon chemical shifts This is the 0-21th of these quantities cs.expca-0-22 scalar the experimental Ca carbon chemical shifts This is the 0-22th of these quantities cs.expca-0-23 scalar the experimental Ca carbon chemical shifts This is the 0-23th of these quantities cs.expca-0-24 scalar the experimental Ca carbon chemical shifts This is the 0-24th of these quantities cs.expca-0-25 scalar the experimental Ca carbon chemical shifts This is the 0-25th of these quantities cs.expca-0-26 scalar the experimental Ca carbon chemical shifts This is the 0-26th of these quantities cs.expca-0-27 scalar the experimental Ca carbon chemical shifts This is the 0-27th of these quantities cs.expca-0-28 scalar the experimental Ca carbon chemical shifts This is the 0-28th of these quantities cs.expca-0-29 scalar the experimental Ca carbon chemical shifts This is the 0-29th of these quantities cs.expca-0-30 scalar the experimental Ca carbon chemical shifts This is the 0-30th of these quantities cs.expca-0-31 scalar the experimental Ca carbon chemical shifts This is the 0-31th of these quantities cs.expca-0-32 scalar the experimental Ca carbon chemical shifts This is the 0-32th of these quantities cs.expca-0-33 scalar the experimental Ca carbon chemical shifts This is the 0-33th of these quantities cs.expca-0-34 scalar the experimental Ca carbon chemical shifts This is the 0-34th of these quantities cs.expca-0-35 scalar the experimental Ca carbon chemical shifts This is the 0-35th of these quantities cs.expca-0-36 scalar the experimental Ca carbon chemical shifts This is the 0-36th of these quantities cs.expca-0-37 scalar the experimental Ca carbon chemical shifts This is the 0-37th of these quantities cs.expca-0-38 scalar the experimental Ca carbon chemical shifts This is the 0-38th of these quantities cs.expca-0-39 scalar the experimental Ca carbon chemical shifts This is the 0-39th of these quantities cs.expca-0-40 scalar the experimental Ca carbon chemical shifts This is the 0-40th of these quantities cs.expca-0-41 scalar the experimental Ca carbon chemical shifts This is the 0-41th of these quantities cs.expcb-0-2 scalar the experimental Cb carbon chemical shifts This is the 0-2th of these quantities cs.expcb-0-3 scalar the experimental Cb carbon chemical shifts This is the 0-3th of these quantities cs.expcb-0-4 scalar the experimental Cb carbon chemical shifts This is the 0-4th of these quantities cs.expcb-0-5 scalar the experimental Cb carbon chemical shifts This is the 0-5th of these quantities cs.expcb-0-7 scalar the experimental Cb carbon chemical shifts This is the 0-7th of these quantities cs.expcb-0-8 scalar the experimental Cb carbon chemical shifts This is the 0-8th of these quantities cs.expcb-0-10 scalar the experimental Cb carbon chemical shifts This is the 0-10th of these quantities cs.expcb-0-11 scalar the experimental Cb carbon chemical shifts This is the 0-11th of these quantities cs.expcb-0-12 scalar the experimental Cb carbon chemical shifts This is the 0-12th of these quantities cs.expcb-0-16 scalar the experimental Cb carbon chemical shifts This is the 0-16th of these quantities cs.expcb-0-17 scalar the experimental Cb carbon chemical shifts This is the 0-17th of these quantities cs.expcb-0-18 scalar the experimental Cb carbon chemical shifts This is the 0-18th of these quantities cs.expcb-0-19 scalar the experimental Cb carbon chemical shifts This is the 0-19th of these quantities cs.expcb-0-20 scalar the experimental Cb carbon chemical shifts This is the 0-20th of these quantities cs.expcb-0-21 scalar the experimental Cb carbon chemical shifts This is the 0-21th of these quantities cs.expcb-0-22 scalar the experimental Cb carbon chemical shifts This is the 0-22th of these quantities cs.expcb-0-23 scalar the experimental Cb carbon chemical shifts This is the 0-23th of these quantities cs.expcb-0-24 scalar the experimental Cb carbon chemical shifts This is the 0-24th of these quantities cs.expcb-0-26 scalar the experimental Cb carbon chemical shifts This is the 0-26th of these quantities cs.expcb-0-27 scalar the experimental Cb carbon chemical shifts This is the 0-27th of these quantities cs.expcb-0-28 scalar the experimental Cb carbon chemical shifts This is the 0-28th of these quantities cs.expcb-0-30 scalar the experimental Cb carbon chemical shifts This is the 0-30th of these quantities cs.expcb-0-34 scalar the experimental Cb carbon chemical shifts This is the 0-34th of these quantities cs.expcb-0-35 scalar the experimental Cb carbon chemical shifts This is the 0-35th of these quantities cs.expcb-0-36 scalar the experimental Cb carbon chemical shifts This is the 0-36th of these quantities cs.expcb-0-39 scalar the experimental Cb carbon chemical shifts This is the 0-39th of these quantities cs.expcb-0-40 scalar the experimental Cb carbon chemical shifts This is the 0-40th of these quantities cs.expco-0-2 scalar the experimental C' carbon chemical shifts This is the 0-2th of these quantities cs.expco-0-3 scalar the experimental C' carbon chemical shifts This is the 0-3th of these quantities cs.expco-0-4 scalar the experimental C' carbon chemical shifts This is the 0-4th of these quantities cs.expco-0-5 scalar the experimental C' carbon chemical shifts This is the 0-5th of these quantities cs.expco-0-7 scalar the experimental C' carbon chemical shifts This is the 0-7th of these quantities cs.expco-0-8 scalar the experimental C' carbon chemical shifts This is the 0-8th of these quantities cs.expco-0-9 scalar the experimental C' carbon chemical shifts This is the 0-9th of these quantities cs.expco-0-10 scalar the experimental C' carbon chemical shifts This is the 0-10th of these quantities cs.expco-0-11 scalar the experimental C' carbon chemical shifts This is the 0-11th of these quantities cs.expco-0-12 scalar the experimental C' carbon chemical shifts This is the 0-12th of these quantities cs.expco-0-15 scalar the experimental C' carbon chemical shifts This is the 0-15th of these quantities cs.expco-0-16 scalar the experimental C' carbon chemical shifts This is the 0-16th of these quantities cs.expco-0-17 scalar the experimental C' carbon chemical shifts This is the 0-17th of these quantities cs.expco-0-18 scalar the experimental C' carbon chemical shifts This is the 0-18th of these quantities cs.expco-0-19 scalar the experimental C' carbon chemical shifts This is the 0-19th of these quantities cs.expco-0-20 scalar the experimental C' carbon chemical shifts This is the 0-20th of these quantities cs.expco-0-21 scalar the experimental C' carbon chemical shifts This is the 0-21th of these quantities cs.expco-0-22 scalar the experimental C' carbon chemical shifts This is the 0-22th of these quantities cs.expco-0-23 scalar the experimental C' carbon chemical shifts This is the 0-23th of these quantities cs.expco-0-24 scalar the experimental C' carbon chemical shifts This is the 0-24th of these quantities cs.expco-0-25 scalar the experimental C' carbon chemical shifts This is the 0-25th of these quantities cs.expco-0-26 scalar the experimental C' carbon chemical shifts This is the 0-26th of these quantities cs.expco-0-27 scalar the experimental C' carbon chemical shifts This is the 0-27th of these quantities cs.expco-0-28 scalar the experimental C' carbon chemical shifts This is the 0-28th of these quantities cs.expco-0-29 scalar the experimental C' carbon chemical shifts This is the 0-29th of these quantities cs.expco-0-30 scalar the experimental C' carbon chemical shifts This is the 0-30th of these quantities cs.expco-0-31 scalar the experimental C' carbon chemical shifts This is the 0-31th of these quantities cs.expco-0-32 scalar the experimental C' carbon chemical shifts This is the 0-32th of these quantities cs.expco-0-33 scalar the experimental C' carbon chemical shifts This is the 0-33th of these quantities cs.expco-0-34 scalar the experimental C' carbon chemical shifts This is the 0-34th of these quantities cs.expco-0-35 scalar the experimental C' carbon chemical shifts This is the 0-35th of these quantities cs.expco-0-36 scalar the experimental C' carbon chemical shifts This is the 0-36th of these quantities cs.expco-0-37 scalar the experimental C' carbon chemical shifts This is the 0-37th of these quantities cs.expco-0-38 scalar the experimental C' carbon chemical shifts This is the 0-38th of these quantities cs.expco-0-39 scalar the experimental C' carbon chemical shifts This is the 0-39th of these quantities cs.expco-0-40 scalar the experimental C' carbon chemical shifts This is the 0-40th of these quantities cs.expco-0-41 scalar the experimental C' carbon chemical shifts This is the 0-41th of these quantities cs.expha-0-2 scalar the experimental Ha hydrogen chemical shifts This is the 0-2th of these quantities cs.expha-0-3 scalar the experimental Ha hydrogen chemical shifts This is the 0-3th of these quantities cs.expha-0-4 scalar the experimental Ha hydrogen chemical shifts This is the 0-4th of these quantities cs.expha-0-5 scalar the experimental Ha hydrogen chemical shifts This is the 0-5th of these quantities cs.expha-0-7 scalar the experimental Ha hydrogen chemical shifts This is the 0-7th of these quantities cs.expha-0-8 scalar the experimental Ha hydrogen chemical shifts This is the 0-8th of these quantities cs.expha-0-10 scalar the experimental Ha hydrogen chemical shifts This is the 0-10th of these quantities cs.expha-0-11 scalar the experimental Ha hydrogen chemical shifts This is the 0-11th of these quantities cs.expha-0-12 scalar the experimental Ha hydrogen chemical shifts This is the 0-12th of these quantities cs.expha-0-15 scalar the experimental Ha hydrogen chemical shifts This is the 0-15th of these quantities cs.expha-0-16 scalar the experimental Ha hydrogen chemical shifts This is the 0-16th of these quantities cs.expha-0-17 scalar the experimental Ha hydrogen chemical shifts This is the 0-17th of these quantities cs.expha-0-18 scalar the experimental Ha hydrogen chemical shifts This is the 0-18th of these quantities cs.expha-0-19 scalar the experimental Ha hydrogen chemical shifts This is the 0-19th of these quantities cs.expha-0-20 scalar the experimental Ha hydrogen chemical shifts This is the 0-20th of these quantities cs.expha-0-21 scalar the experimental Ha hydrogen chemical shifts This is the 0-21th of these quantities cs.expha-0-22 scalar the experimental Ha hydrogen chemical shifts This is the 0-22th of these quantities cs.expha-0-23 scalar the experimental Ha hydrogen chemical shifts This is the 0-23th of these quantities cs.expha-0-24 scalar the experimental Ha hydrogen chemical shifts This is the 0-24th of these quantities cs.expha-0-26 scalar the experimental Ha hydrogen chemical shifts This is the 0-26th of these quantities cs.expha-0-27 scalar the experimental Ha hydrogen chemical shifts This is the 0-27th of these quantities cs.expha-0-28 scalar the experimental Ha hydrogen chemical shifts This is the 0-28th of these quantities cs.expha-0-30 scalar the experimental Ha hydrogen chemical shifts This is the 0-30th of these quantities cs.expha-0-31 scalar the experimental Ha hydrogen chemical shifts This is the 0-31th of these quantities cs.expha-0-32 scalar the experimental Ha hydrogen chemical shifts This is the 0-32th of these quantities cs.expha-0-34 scalar the experimental Ha hydrogen chemical shifts This is the 0-34th of these quantities cs.expha-0-35 scalar the experimental Ha hydrogen chemical shifts This is the 0-35th of these quantities cs.expha-0-36 scalar the experimental Ha hydrogen chemical shifts This is the 0-36th of these quantities cs.expha-0-39 scalar the experimental Ha hydrogen chemical shifts This is the 0-39th of these quantities cs.expha-0-40 scalar the experimental Ha hydrogen chemical shifts This is the 0-40th of these quantities cs.expha-0-41 scalar the experimental Ha hydrogen chemical shifts This is the 0-41th of these quantities cs.exphn-0-2 scalar the experimental H hydrogen chemical shifts This is the 0-2th of these quantities cs.exphn-0-3 scalar the experimental H hydrogen chemical shifts This is the 0-3th of these quantities cs.exphn-0-4 scalar the experimental H hydrogen chemical shifts This is the 0-4th of these quantities cs.exphn-0-5 scalar the experimental H hydrogen chemical shifts This is the 0-5th of these quantities cs.exphn-0-7 scalar the experimental H hydrogen chemical shifts This is the 0-7th of these quantities cs.exphn-0-8 scalar the experimental H hydrogen chemical shifts This is the 0-8th of these quantities cs.exphn-0-9 scalar the experimental H hydrogen chemical shifts This is the 0-9th of these quantities cs.exphn-0-10 scalar the experimental H hydrogen chemical shifts This is the 0-10th of these quantities cs.exphn-0-11 scalar the experimental H hydrogen chemical shifts This is the 0-11th of these quantities cs.exphn-0-12 scalar the experimental H hydrogen chemical shifts This is the 0-12th of these quantities cs.exphn-0-15 scalar the experimental H hydrogen chemical shifts This is the 0-15th of these quantities cs.exphn-0-16 scalar the experimental H hydrogen chemical shifts This is the 0-16th of these quantities cs.exphn-0-17 scalar the experimental H hydrogen chemical shifts This is the 0-17th of these quantities cs.exphn-0-18 scalar the experimental H hydrogen chemical shifts This is the 0-18th of these quantities cs.exphn-0-19 scalar the experimental H hydrogen chemical shifts This is the 0-19th of these quantities cs.exphn-0-20 scalar the experimental H hydrogen chemical shifts This is the 0-20th of these quantities cs.exphn-0-21 scalar the experimental H hydrogen chemical shifts This is the 0-21th of these quantities cs.exphn-0-22 scalar the experimental H hydrogen chemical shifts This is the 0-22th of these quantities cs.exphn-0-23 scalar the experimental H hydrogen chemical shifts This is the 0-23th of these quantities cs.exphn-0-24 scalar the experimental H hydrogen chemical shifts This is the 0-24th of these quantities cs.exphn-0-25 scalar the experimental H hydrogen chemical shifts This is the 0-25th of these quantities cs.exphn-0-26 scalar the experimental H hydrogen chemical shifts This is the 0-26th of these quantities cs.exphn-0-27 scalar the experimental H hydrogen chemical shifts This is the 0-27th of these quantities cs.exphn-0-28 scalar the experimental H hydrogen chemical shifts This is the 0-28th of these quantities cs.exphn-0-29 scalar the experimental H hydrogen chemical shifts This is the 0-29th of these quantities cs.exphn-0-30 scalar the experimental H hydrogen chemical shifts This is the 0-30th of these quantities cs.exphn-0-31 scalar the experimental H hydrogen chemical shifts This is the 0-31th of these quantities cs.exphn-0-32 scalar the experimental H hydrogen chemical shifts This is the 0-32th of these quantities cs.exphn-0-33 scalar the experimental H hydrogen chemical shifts This is the 0-33th of these quantities cs.exphn-0-34 scalar the experimental H hydrogen chemical shifts This is the 0-34th of these quantities cs.exphn-0-35 scalar the experimental H hydrogen chemical shifts This is the 0-35th of these quantities cs.exphn-0-36 scalar the experimental H hydrogen chemical shifts This is the 0-36th of these quantities cs.exphn-0-37 scalar the experimental H hydrogen chemical shifts This is the 0-37th of these quantities cs.exphn-0-38 scalar the experimental H hydrogen chemical shifts This is the 0-38th of these quantities cs.exphn-0-39 scalar the experimental H hydrogen chemical shifts This is the 0-39th of these quantities cs.exphn-0-40 scalar the experimental H hydrogen chemical shifts This is the 0-40th of these quantities cs.exphn-0-41 scalar the experimental H hydrogen chemical shifts This is the 0-41th of these quantities cs.expnh-0-2 scalar the experimental N nitrogen chemical shifts This is the 0-2th of these quantities cs.expnh-0-3 scalar the experimental N nitrogen chemical shifts This is the 0-3th of these quantities cs.expnh-0-4 scalar the experimental N nitrogen chemical shifts This is the 0-4th of these quantities cs.expnh-0-5 scalar the experimental N nitrogen chemical shifts This is the 0-5th of these quantities cs.expnh-0-7 scalar the experimental N nitrogen chemical shifts This is the 0-7th of these quantities cs.expnh-0-8 scalar the experimental N nitrogen chemical shifts This is the 0-8th of these quantities cs.expnh-0-9 scalar the experimental N nitrogen chemical shifts This is the 0-9th of these quantities cs.expnh-0-10 scalar the experimental N nitrogen chemical shifts This is the 0-10th of these quantities cs.expnh-0-11 scalar the experimental N nitrogen chemical shifts This is the 0-11th of these quantities cs.expnh-0-12 scalar the experimental N nitrogen chemical shifts This is the 0-12th of these quantities cs.expnh-0-15 scalar the experimental N nitrogen chemical shifts This is the 0-15th of these quantities cs.expnh-0-16 scalar the experimental N nitrogen chemical shifts This is the 0-16th of these quantities cs.expnh-0-17 scalar the experimental N nitrogen chemical shifts This is the 0-17th of these quantities cs.expnh-0-18 scalar the experimental N nitrogen chemical shifts This is the 0-18th of these quantities cs.expnh-0-19 scalar the experimental N nitrogen chemical shifts This is the 0-19th of these quantities cs.expnh-0-20 scalar the experimental N nitrogen chemical shifts This is the 0-20th of these quantities cs.expnh-0-21 scalar the experimental N nitrogen chemical shifts This is the 0-21th of these quantities cs.expnh-0-22 scalar the experimental N nitrogen chemical shifts This is the 0-22th of these quantities cs.expnh-0-23 scalar the experimental N nitrogen chemical shifts This is the 0-23th of these quantities cs.expnh-0-24 scalar the experimental N nitrogen chemical shifts This is the 0-24th of these quantities cs.expnh-0-25 scalar the experimental N nitrogen chemical shifts This is the 0-25th of these quantities cs.expnh-0-26 scalar the experimental N nitrogen chemical shifts This is the 0-26th of these quantities cs.expnh-0-27 scalar the experimental N nitrogen chemical shifts This is the 0-27th of these quantities cs.expnh-0-28 scalar the experimental N nitrogen chemical shifts This is the 0-28th of these quantities cs.expnh-0-29 scalar the experimental N nitrogen chemical shifts This is the 0-29th of these quantities cs.expnh-0-30 scalar the experimental N nitrogen chemical shifts This is the 0-30th of these quantities cs.expnh-0-31 scalar the experimental N nitrogen chemical shifts This is the 0-31th of these quantities cs.expnh-0-32 scalar the experimental N nitrogen chemical shifts This is the 0-32th of these quantities cs.expnh-0-33 scalar the experimental N nitrogen chemical shifts This is the 0-33th of these quantities cs.expnh-0-34 scalar the experimental N nitrogen chemical shifts This is the 0-34th of these quantities cs.expnh-0-35 scalar the experimental N nitrogen chemical shifts This is the 0-35th of these quantities cs.expnh-0-36 scalar the experimental N nitrogen chemical shifts This is the 0-36th of these quantities cs.expnh-0-37 scalar the experimental N nitrogen chemical shifts This is the 0-37th of these quantities cs.expnh-0-38 scalar the experimental N nitrogen chemical shifts This is the 0-38th of these quantities cs.expnh-0-39 scalar the experimental N nitrogen chemical shifts This is the 0-39th of these quantities cs.expnh-0-40 scalar the experimental N nitrogen chemical shifts This is the 0-40th of these quantities cs.expnh-0-41 scalar the experimental N nitrogen chemical shifts This is the 0-41th of these quantities CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More detailsATOMS=1-627The atoms to be included in the calculation, eDATADIR=../dataThe folder with the experimental chemical shiftsNOPBCignore the periodic boundary conditions when calculating distancesTEMPLATE=../system/template.pdb cs:A PDB file of the protein systemCS2BACKBONECalculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More detailsATOMS=1-627The atoms to be included in the calculation, eDATADIR=../dataThe folder with the experimental chemical shiftsNOPBCignore the periodic boundary conditions when calculating distancesTEMPLATE=../system/template.pdbA PDB file of the protein systemNOISETYPE=MGAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)WRITE_STRIDE=10000write the status to a file every N steps, this can be used for restart/continuationOPTSIGMAMEAN=NONESet to NONE/SEM to manually set sigma mean, or to estimate it on the flySIGMA0=1.0initial value of the uncertainty parameterSIGMA_MIN=0.0minimum value of the uncertainty parameterSIGMA_MAX=10maximum value of the uncertainty parameterNEIGH_FREQ=20Period in step for neighbor list update
#activate parallel bias metadynamicsPBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=helix.lessthan,beta,rgyr,hydro,salt,dihcor,reg1,reg2,reg3,reg4,reg5,reg6,reg7,reg8,reg9,reg10,reg11,reg12,reg13,reg14,ligtor1,ligtor2,ligtor3,ligtor4the input for this action is the scalar output from one or more other actionsHEIGHT=1.2the height of the Gaussian hills, one for all biasesBIASFACTOR=49 #10*SQRT(NUM_OF_CVS)use well tempered metadynamics with this bias factor, one for all biasesSIGMA=0.64,0.33,0.03,0.69,2.75,1.34,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.1,0.1,0.1,0.1the widths of the Gaussian hillsPACE=500the frequency for hill addition, one for all biasesGRID_MIN=-1,-1,-1,-1,-1,-1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-pi,-pi,-pi,-pithe lower bounds for the gridGRID_MAX=100,100,20,200,400,50,150,150,150,150,150,150,150,150,150,150,150,150,150,150,pi,pi,pi,pithe upper bounds for the gridGRID_SPACING=0.1,0.1,0.01,0.1,0.1,0.01,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.01,0.01,0.01,0.01the approximate grid spacing (to be used as an alternative or together with GRID_BIN)GRID_WSTRIDE=10000 #GRID_RFILES=GRID.helix.lessthan,GRID.beta,GRID.rgyr,GRID.hydro,GRID.salt,GRID.dihcor,GRID.reg1,GRID.reg2,GRID.reg3,GRID.reg4,GRID.reg5,GRID.reg6,GRID.reg7,GRID.reg8,GRID.reg9,GRID.reg10,GRID.reg11,GRID.reg12,GRID.reg13,GRID.reg14,GRID.ligtor1,GRID.ligtor2,GRID.ligtor3,GRID.ligtor4frequency for dumping the gridFILE=HILLS_helix,HILLS_beta,HILLS_rgyr,HILLS_hydro,HILLS_salt,HILLS_dihcor,HILLS_reg1,HILLS_reg2,HILLS_reg3,HILLS_reg4,HILLS_reg5,HILLS_reg6,HILLS_reg7,HILLS_reg8,HILLS_reg9,HILLS_reg10,HILLS_reg11,HILLS_reg12,HILLS_reg13,HILLS_reg14,HILLS_ligtor1,HILLS_ligtor2,HILLS_ligtor3,HILLS_ligtor4files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not foundWALKERS_MPISwitch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIRLABEL=pbmetadThe PBMETAD action with label pbmetad calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions... PBMETAD
Quantity Type Description pbmetad.bias scalar the instantaneous value of the bias potential
# Metainference - one sigma per nucleus cs_haThe METAINFERENCE action with label cs_ha calculates the following quantities::
Quantity Type Description cs_ha.bias scalar the instantaneous value of the bias potential cs_ha.biasDer scalar derivatives with respect to the bias cs_ha.weight scalar weights of the weighted average cs_ha.neff scalar effective number of replicas cs_ha.acceptSigma scalar MC acceptance for sigma values cs_ha.sigmaMean scalar uncertainty in the mean estimate cs_ha.sigma scalar uncertainty parameter METAINFERENCECalculates the Metainference energy for a set of experimental data. More detailsARG=(cs\.ha-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(cs\.exphareference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=9.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)REWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA_MEAN0=0.5starting value for the uncertainty in the mean estimateOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=500Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS.cs_ha cs_hnThe METAINFERENCE action with label cs_hn calculates the following quantities:write a file with all the data useful for restart/continuation of Metainference:
Quantity Type Description cs_hn.bias scalar the instantaneous value of the bias potential cs_hn.biasDer scalar derivatives with respect to the bias cs_hn.weight scalar weights of the weighted average cs_hn.neff scalar effective number of replicas cs_hn.acceptSigma scalar MC acceptance for sigma values cs_hn.sigmaMean scalar uncertainty in the mean estimate cs_hn.sigma scalar uncertainty parameter METAINFERENCECalculates the Metainference energy for a set of experimental data. More detailsARG=(cs\.hn-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(cs\.exphnreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=9.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)REWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA_MEAN0=0.5starting value for the uncertainty in the mean estimateOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=500Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS.cs_hn cs_nhThe METAINFERENCE action with label cs_nh calculates the following quantities:write a file with all the data useful for restart/continuation of Metainference:
Quantity Type Description cs_nh.bias scalar the instantaneous value of the bias potential cs_nh.biasDer scalar derivatives with respect to the bias cs_nh.weight scalar weights of the weighted average cs_nh.neff scalar effective number of replicas cs_nh.acceptSigma scalar MC acceptance for sigma values cs_nh.sigmaMean scalar uncertainty in the mean estimate cs_nh.sigma scalar uncertainty parameter METAINFERENCECalculates the Metainference energy for a set of experimental data. More detailsARG=(cs\.nh-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(cs\.expnhreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=9.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)REWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA_MEAN0=0.5starting value for the uncertainty in the mean estimateOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=500Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS.cs_nh cs_caThe METAINFERENCE action with label cs_ca calculates the following quantities:write a file with all the data useful for restart/continuation of Metainference:
Quantity Type Description cs_ca.bias scalar the instantaneous value of the bias potential cs_ca.biasDer scalar derivatives with respect to the bias cs_ca.weight scalar weights of the weighted average cs_ca.neff scalar effective number of replicas cs_ca.acceptSigma scalar MC acceptance for sigma values cs_ca.sigmaMean scalar uncertainty in the mean estimate cs_ca.sigma scalar uncertainty parameter METAINFERENCECalculates the Metainference energy for a set of experimental data. More detailsARG=(cs\.ca-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(cs\.expcareference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=9.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)REWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA_MEAN0=0.5starting value for the uncertainty in the mean estimateOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=500Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS.cs_ca cs_cbThe METAINFERENCE action with label cs_cb calculates the following quantities:write a file with all the data useful for restart/continuation of Metainference:
Quantity Type Description cs_cb.bias scalar the instantaneous value of the bias potential cs_cb.biasDer scalar derivatives with respect to the bias cs_cb.weight scalar weights of the weighted average cs_cb.neff scalar effective number of replicas cs_cb.acceptSigma scalar MC acceptance for sigma values cs_cb.sigmaMean scalar uncertainty in the mean estimate cs_cb.sigma scalar uncertainty parameter METAINFERENCECalculates the Metainference energy for a set of experimental data. More detailsARG=(cs\.cb-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(cs\.expcbreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=9.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)REWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA_MEAN0=0.5starting value for the uncertainty in the mean estimateOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=500Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS.cs_cb cs_coThe METAINFERENCE action with label cs_co calculates the following quantities:write a file with all the data useful for restart/continuation of Metainference:
Quantity Type Description cs_co.bias scalar the instantaneous value of the bias potential cs_co.biasDer scalar derivatives with respect to the bias cs_co.weight scalar weights of the weighted average cs_co.neff scalar effective number of replicas cs_co.acceptSigma scalar MC acceptance for sigma values cs_co.sigmaMean scalar uncertainty in the mean estimate cs_co.sigma scalar uncertainty parameter METAINFERENCECalculates the Metainference energy for a set of experimental data. More detailsARG=(cs\.co-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(cs\.expcoreference values for the experimental data, these can be provided as arguments without derivativesSIGMA0=9.0initial value of the uncertainty parameterSIGMA_MIN=0.00001minimum value of the uncertainty parameterSIGMA_MAX=10.0maximum value of the uncertainty parameterDSIGMA=0.1maximum MC move of the uncertainty parameterNOISETYPE=GAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)REWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA_MEAN0=0.5starting value for the uncertainty in the mean estimateOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=500Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=2500write the status to a file every N steps, this can be used for restart/continuationSTATUS_FILE=MISTATUS.cs_cowrite a file with all the data useful for restart/continuation of Metainference
# Ensemble statistics ensThe ENSEMBLE action with label ens calculates the following quantities::
Quantity Type Description ens.cs.ha-0-2 scalar the average for argument cs.ha-0-2 ens.cs.ha-0-3 scalar the average for argument cs.ha-0-3 ens.cs.ha-0-4 scalar the average for argument cs.ha-0-4 ens.cs.ha-0-5 scalar the average for argument cs.ha-0-5 ens.cs.ha-0-7 scalar the average for argument cs.ha-0-7 ens.cs.ha-0-8 scalar the average for argument cs.ha-0-8 ens.cs.ha-0-10 scalar the average for argument cs.ha-0-10 ens.cs.ha-0-11 scalar the average for argument cs.ha-0-11 ens.cs.ha-0-12 scalar the average for argument cs.ha-0-12 ens.cs.ha-0-15 scalar the average for argument cs.ha-0-15 ens.cs.ha-0-16 scalar the average for argument cs.ha-0-16 ens.cs.ha-0-17 scalar the average for argument cs.ha-0-17 ens.cs.ha-0-18 scalar the average for argument cs.ha-0-18 ens.cs.ha-0-19 scalar the average for argument cs.ha-0-19 ens.cs.ha-0-20 scalar the average for argument cs.ha-0-20 ens.cs.ha-0-21 scalar the average for argument cs.ha-0-21 ens.cs.ha-0-22 scalar the average for argument cs.ha-0-22 ens.cs.ha-0-23 scalar the average for argument cs.ha-0-23 ens.cs.ha-0-24 scalar the average for argument cs.ha-0-24 ens.cs.ha-0-26 scalar the average for argument cs.ha-0-26 ens.cs.ha-0-27 scalar the average for argument cs.ha-0-27 ens.cs.ha-0-28 scalar the average for argument cs.ha-0-28 ens.cs.ha-0-30 scalar the average for argument cs.ha-0-30 ens.cs.ha-0-31 scalar the average for argument cs.ha-0-31 ens.cs.ha-0-32 scalar the average for argument cs.ha-0-32 ens.cs.ha-0-34 scalar the average for argument cs.ha-0-34 ens.cs.ha-0-35 scalar the average for argument cs.ha-0-35 ens.cs.ha-0-36 scalar the average for argument cs.ha-0-36 ens.cs.ha-0-39 scalar the average for argument cs.ha-0-39 ens.cs.ha-0-40 scalar the average for argument cs.ha-0-40 ens.cs.ha-0-41 scalar the average for argument cs.ha-0-41 ens.cs.hn-0-2 scalar the average for argument cs.hn-0-2 ens.cs.hn-0-3 scalar the average for argument cs.hn-0-3 ens.cs.hn-0-4 scalar the average for argument cs.hn-0-4 ens.cs.hn-0-5 scalar the average for argument cs.hn-0-5 ens.cs.hn-0-7 scalar the average for argument cs.hn-0-7 ens.cs.hn-0-8 scalar the average for argument cs.hn-0-8 ens.cs.hn-0-9 scalar the average for argument cs.hn-0-9 ens.cs.hn-0-10 scalar the average for argument cs.hn-0-10 ens.cs.hn-0-11 scalar the average for argument cs.hn-0-11 ens.cs.hn-0-12 scalar the average for argument cs.hn-0-12 ens.cs.hn-0-15 scalar the average for argument cs.hn-0-15 ens.cs.hn-0-16 scalar the average for argument cs.hn-0-16 ens.cs.hn-0-17 scalar the average for argument cs.hn-0-17 ens.cs.hn-0-18 scalar the average for argument cs.hn-0-18 ens.cs.hn-0-19 scalar the average for argument cs.hn-0-19 ens.cs.hn-0-20 scalar the average for argument cs.hn-0-20 ens.cs.hn-0-21 scalar the average for argument cs.hn-0-21 ens.cs.hn-0-22 scalar the average for argument cs.hn-0-22 ens.cs.hn-0-23 scalar the average for argument cs.hn-0-23 ens.cs.hn-0-24 scalar the average for argument cs.hn-0-24 ens.cs.hn-0-25 scalar the average for argument cs.hn-0-25 ens.cs.hn-0-26 scalar the average for argument cs.hn-0-26 ens.cs.hn-0-27 scalar the average for argument cs.hn-0-27 ens.cs.hn-0-28 scalar the average for argument cs.hn-0-28 ens.cs.hn-0-29 scalar the average for argument cs.hn-0-29 ens.cs.hn-0-30 scalar the average for argument cs.hn-0-30 ens.cs.hn-0-31 scalar the average for argument cs.hn-0-31 ens.cs.hn-0-32 scalar the average for argument cs.hn-0-32 ens.cs.hn-0-33 scalar the average for argument cs.hn-0-33 ens.cs.hn-0-34 scalar the average for argument cs.hn-0-34 ens.cs.hn-0-35 scalar the average for argument cs.hn-0-35 ens.cs.hn-0-36 scalar the average for argument cs.hn-0-36 ens.cs.hn-0-37 scalar the average for argument cs.hn-0-37 ens.cs.hn-0-38 scalar the average for argument cs.hn-0-38 ens.cs.hn-0-39 scalar the average for argument cs.hn-0-39 ens.cs.hn-0-40 scalar the average for argument cs.hn-0-40 ens.cs.hn-0-41 scalar the average for argument cs.hn-0-41 ens.cs.nh-0-2 scalar the average for argument cs.nh-0-2 ens.cs.nh-0-3 scalar the average for argument cs.nh-0-3 ens.cs.nh-0-4 scalar the average for argument cs.nh-0-4 ens.cs.nh-0-5 scalar the average for argument cs.nh-0-5 ens.cs.nh-0-7 scalar the average for argument cs.nh-0-7 ens.cs.nh-0-8 scalar the average for argument cs.nh-0-8 ens.cs.nh-0-9 scalar the average for argument cs.nh-0-9 ens.cs.nh-0-10 scalar the average for argument cs.nh-0-10 ens.cs.nh-0-11 scalar the average for argument cs.nh-0-11 ens.cs.nh-0-12 scalar the average for argument cs.nh-0-12 ens.cs.nh-0-15 scalar the average for argument cs.nh-0-15 ens.cs.nh-0-16 scalar the average for argument cs.nh-0-16 ens.cs.nh-0-17 scalar the average for argument cs.nh-0-17 ens.cs.nh-0-18 scalar the average for argument cs.nh-0-18 ens.cs.nh-0-19 scalar the average for argument cs.nh-0-19 ens.cs.nh-0-20 scalar the average for argument cs.nh-0-20 ens.cs.nh-0-21 scalar the average for argument cs.nh-0-21 ens.cs.nh-0-22 scalar the average for argument cs.nh-0-22 ens.cs.nh-0-23 scalar the average for argument cs.nh-0-23 ens.cs.nh-0-24 scalar the average for argument cs.nh-0-24 ens.cs.nh-0-25 scalar the average for argument cs.nh-0-25 ens.cs.nh-0-26 scalar the average for argument cs.nh-0-26 ens.cs.nh-0-27 scalar the average for argument cs.nh-0-27 ens.cs.nh-0-28 scalar the average for argument cs.nh-0-28 ens.cs.nh-0-29 scalar the average for argument cs.nh-0-29 ens.cs.nh-0-30 scalar the average for argument cs.nh-0-30 ens.cs.nh-0-31 scalar the average for argument cs.nh-0-31 ens.cs.nh-0-32 scalar the average for argument cs.nh-0-32 ens.cs.nh-0-33 scalar the average for argument cs.nh-0-33 ens.cs.nh-0-34 scalar the average for argument cs.nh-0-34 ens.cs.nh-0-35 scalar the average for argument cs.nh-0-35 ens.cs.nh-0-36 scalar the average for argument cs.nh-0-36 ens.cs.nh-0-37 scalar the average for argument cs.nh-0-37 ens.cs.nh-0-38 scalar the average for argument cs.nh-0-38 ens.cs.nh-0-39 scalar the average for argument cs.nh-0-39 ens.cs.nh-0-40 scalar the average for argument cs.nh-0-40 ens.cs.nh-0-41 scalar the average for argument cs.nh-0-41 ens.cs.ca-0-2 scalar the average for argument cs.ca-0-2 ens.cs.ca-0-3 scalar the average for argument cs.ca-0-3 ens.cs.ca-0-4 scalar the average for argument cs.ca-0-4 ens.cs.ca-0-5 scalar the average for argument cs.ca-0-5 ens.cs.ca-0-7 scalar the average for argument cs.ca-0-7 ens.cs.ca-0-8 scalar the average for argument cs.ca-0-8 ens.cs.ca-0-9 scalar the average for argument cs.ca-0-9 ens.cs.ca-0-10 scalar the average for argument cs.ca-0-10 ens.cs.ca-0-11 scalar the average for argument cs.ca-0-11 ens.cs.ca-0-12 scalar the average for argument cs.ca-0-12 ens.cs.ca-0-15 scalar the average for argument cs.ca-0-15 ens.cs.ca-0-16 scalar the average for argument cs.ca-0-16 ens.cs.ca-0-17 scalar the average for argument cs.ca-0-17 ens.cs.ca-0-18 scalar the average for argument cs.ca-0-18 ens.cs.ca-0-19 scalar the average for argument cs.ca-0-19 ens.cs.ca-0-20 scalar the average for argument cs.ca-0-20 ens.cs.ca-0-21 scalar the average for argument cs.ca-0-21 ens.cs.ca-0-22 scalar the average for argument cs.ca-0-22 ens.cs.ca-0-23 scalar the average for argument cs.ca-0-23 ens.cs.ca-0-24 scalar the average for argument cs.ca-0-24 ens.cs.ca-0-25 scalar the average for argument cs.ca-0-25 ens.cs.ca-0-26 scalar the average for argument cs.ca-0-26 ens.cs.ca-0-27 scalar the average for argument cs.ca-0-27 ens.cs.ca-0-28 scalar the average for argument cs.ca-0-28 ens.cs.ca-0-29 scalar the average for argument cs.ca-0-29 ens.cs.ca-0-30 scalar the average for argument cs.ca-0-30 ens.cs.ca-0-31 scalar the average for argument cs.ca-0-31 ens.cs.ca-0-32 scalar the average for argument cs.ca-0-32 ens.cs.ca-0-33 scalar the average for argument cs.ca-0-33 ens.cs.ca-0-34 scalar the average for argument cs.ca-0-34 ens.cs.ca-0-35 scalar the average for argument cs.ca-0-35 ens.cs.ca-0-36 scalar the average for argument cs.ca-0-36 ens.cs.ca-0-37 scalar the average for argument cs.ca-0-37 ens.cs.ca-0-38 scalar the average for argument cs.ca-0-38 ens.cs.ca-0-39 scalar the average for argument cs.ca-0-39 ens.cs.ca-0-40 scalar the average for argument cs.ca-0-40 ens.cs.ca-0-41 scalar the average for argument cs.ca-0-41 ens.cs.cb-0-2 scalar the average for argument cs.cb-0-2 ens.cs.cb-0-3 scalar the average for argument cs.cb-0-3 ens.cs.cb-0-4 scalar the average for argument cs.cb-0-4 ens.cs.cb-0-5 scalar the average for argument cs.cb-0-5 ens.cs.cb-0-7 scalar the average for argument cs.cb-0-7 ens.cs.cb-0-8 scalar the average for argument cs.cb-0-8 ens.cs.cb-0-10 scalar the average for argument cs.cb-0-10 ens.cs.cb-0-11 scalar the average for argument cs.cb-0-11 ens.cs.cb-0-12 scalar the average for argument cs.cb-0-12 ens.cs.cb-0-16 scalar the average for argument cs.cb-0-16 ens.cs.cb-0-17 scalar the average for argument cs.cb-0-17 ens.cs.cb-0-18 scalar the average for argument cs.cb-0-18 ens.cs.cb-0-19 scalar the average for argument cs.cb-0-19 ens.cs.cb-0-20 scalar the average for argument cs.cb-0-20 ens.cs.cb-0-21 scalar the average for argument cs.cb-0-21 ens.cs.cb-0-22 scalar the average for argument cs.cb-0-22 ens.cs.cb-0-23 scalar the average for argument cs.cb-0-23 ens.cs.cb-0-24 scalar the average for argument cs.cb-0-24 ens.cs.cb-0-26 scalar the average for argument cs.cb-0-26 ens.cs.cb-0-27 scalar the average for argument cs.cb-0-27 ens.cs.cb-0-28 scalar the average for argument cs.cb-0-28 ens.cs.cb-0-30 scalar the average for argument cs.cb-0-30 ens.cs.cb-0-34 scalar the average for argument cs.cb-0-34 ens.cs.cb-0-35 scalar the average for argument cs.cb-0-35 ens.cs.cb-0-36 scalar the average for argument cs.cb-0-36 ens.cs.cb-0-39 scalar the average for argument cs.cb-0-39 ens.cs.cb-0-40 scalar the average for argument cs.cb-0-40 ens.cs.co-0-2 scalar the average for argument cs.co-0-2 ens.cs.co-0-3 scalar the average for argument cs.co-0-3 ens.cs.co-0-4 scalar the average for argument cs.co-0-4 ens.cs.co-0-5 scalar the average for argument cs.co-0-5 ens.cs.co-0-7 scalar the average for argument cs.co-0-7 ens.cs.co-0-8 scalar the average for argument cs.co-0-8 ens.cs.co-0-9 scalar the average for argument cs.co-0-9 ens.cs.co-0-10 scalar the average for argument cs.co-0-10 ens.cs.co-0-11 scalar the average for argument cs.co-0-11 ens.cs.co-0-12 scalar the average for argument cs.co-0-12 ens.cs.co-0-15 scalar the average for argument cs.co-0-15 ens.cs.co-0-16 scalar the average for argument cs.co-0-16 ens.cs.co-0-17 scalar the average for argument cs.co-0-17 ens.cs.co-0-18 scalar the average for argument cs.co-0-18 ens.cs.co-0-19 scalar the average for argument cs.co-0-19 ens.cs.co-0-20 scalar the average for argument cs.co-0-20 ens.cs.co-0-21 scalar the average for argument cs.co-0-21 ens.cs.co-0-22 scalar the average for argument cs.co-0-22 ens.cs.co-0-23 scalar the average for argument cs.co-0-23 ens.cs.co-0-24 scalar the average for argument cs.co-0-24 ens.cs.co-0-25 scalar the average for argument cs.co-0-25 ens.cs.co-0-26 scalar the average for argument cs.co-0-26 ens.cs.co-0-27 scalar the average for argument cs.co-0-27 ens.cs.co-0-28 scalar the average for argument cs.co-0-28 ens.cs.co-0-29 scalar the average for argument cs.co-0-29 ens.cs.co-0-30 scalar the average for argument cs.co-0-30 ens.cs.co-0-31 scalar the average for argument cs.co-0-31 ens.cs.co-0-32 scalar the average for argument cs.co-0-32 ens.cs.co-0-33 scalar the average for argument cs.co-0-33 ens.cs.co-0-34 scalar the average for argument cs.co-0-34 ens.cs.co-0-35 scalar the average for argument cs.co-0-35 ens.cs.co-0-36 scalar the average for argument cs.co-0-36 ens.cs.co-0-37 scalar the average for argument cs.co-0-37 ens.cs.co-0-38 scalar the average for argument cs.co-0-38 ens.cs.co-0-39 scalar the average for argument cs.co-0-39 ens.cs.co-0-40 scalar the average for argument cs.co-0-40 ens.cs.co-0-41 scalar the average for argument cs.co-0-41 ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=(cs\.ha-.*),(cs\.hn-.*),(cs\.nh-.*),(cs\.ca-.*),(cs\.cb-.*),(cs\.co-.*),pbmetad.biasthe input for this action is the scalar output from one or more other actionsREWEIGHTsimple REWEIGHT using the latest ARG as energySTATS...Calculates statistical properties of a set of collective variables with respect to a set of reference values. More detailsARG=(ens\.cs\.ha-.*),(ens\.cs\.hn-.*),(ens\.cs\.nh-.*),(ens\.cs\.ca-.*),(ens\.cs\.cb-.*),(ens\.cs\.cothe input for this action is the scalar output from one or more other actionsPARARG=(cs\.expha-.*),(cs\.exphn-.*),(cs\.expnh-.*),(cs\.expca-.*),(cs\.expcb-.*),(cs\.expcothe input for this action is the scalar output from one or more other actions without derivativesLABEL=statThe STATS action with label stat calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions... STATS
Quantity Type Description stat.sqdevsum scalar the sum of the squared deviations between arguments and parameters stat.corr scalar the correlation between arguments and parameters stat.slope scalar the slope of a linear fit between arguments and parameters stat.intercept scalar the intercept of a linear fit between arguments and parameters Print quantities to a file. More detailsARG=helix.lessthan,beta,rgyr,hydro,salt,dihcor,reg1,reg2,reg3,reg4,reg5,reg6,reg7,reg8,reg9,reg10,reg11,reg12,reg13,reg14,ligtor1,ligtor2,ligtor3,ligtor4,pbmetad.biasthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(ens.*),(statthe input for this action is the scalar output from one or more other actionsFILE=STATSthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(cs_hathe input for this action is the scalar output from one or more other actionsFILE=BAYES.HAthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(cs_hnthe input for this action is the scalar output from one or more other actionsFILE=BAYES.HNthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(cs_nhthe input for this action is the scalar output from one or more other actionsFILE=BAYES.NHthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(cs_cathe input for this action is the scalar output from one or more other actionsFILE=BAYES.CAthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(cs_cbthe input for this action is the scalar output from one or more other actionsFILE=BAYES.CBthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=(cs_cothe input for this action is the scalar output from one or more other actionsFILE=BAYES.COthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputENDPLUMEDTerminate plumed input. More details