Project ID: plumID:21.036
Source: DHH1N_sampling/BEMD/CV4/plumed.3.dat
Originally used with PLUMED version: 2.5.2
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
#RESTART
MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=Protein.pdb MOLTYPE what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible=protein WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-709 RANDOM_EXCHANGESSet random pattern for exchanges. More details
DIHCORMeasures the degree of similarity between dihedral angles. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=cv4 ATOMS1the set of 8 atoms that are being used each of the dihedral correlation values=@psi-1the 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. ATOMS2the set of 8 atoms that are being used each of the dihedral correlation values=@psi-2the 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. ATOMS3the set of 8 atoms that are being used each of the dihedral correlation values=@psi-3the 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. ATOMS4the set of 8 atoms that are being used each of the dihedral correlation values=@psi-4the 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. ATOMS5the set of 8 atoms that are being used each of the dihedral correlation values=@psi-5the 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. ATOMS6the set of 8 atoms that are being used each of the dihedral correlation values=@psi-6the 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. ATOMS7the set of 8 atoms that are being used each of the dihedral correlation values=@psi-7the 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. ATOMS8the set of 8 atoms that are being used each of the dihedral correlation values=@psi-8the 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. ATOMS9the set of 8 atoms that are being used each of the dihedral correlation values=@psi-9the 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. ATOMS10the set of 8 atoms that are being used each of the dihedral correlation values=@psi-10the 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. ATOMS11the set of 8 atoms that are being used each of the dihedral correlation values=@psi-11the 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. ATOMS12the set of 8 atoms that are being used each of the dihedral correlation values=@psi-12the 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. ATOMS13the set of 8 atoms that are being used each of the dihedral correlation values=@psi-13the 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. ATOMS14the set of 8 atoms that are being used each of the dihedral correlation values=@psi-14the 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. ATOMS15the set of 8 atoms that are being used each of the dihedral correlation values=@psi-15the 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. ATOMS16the set of 8 atoms that are being used each of the dihedral correlation values=@psi-16the 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. ATOMS17the set of 8 atoms that are being used each of the dihedral correlation values=@psi-17the 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. ATOMS18the set of 8 atoms that are being used each of the dihedral correlation values=@psi-18the 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. ATOMS19the set of 8 atoms that are being used each of the dihedral correlation values=@psi-19the 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. ATOMS20the set of 8 atoms that are being used each of the dihedral correlation values=@psi-20the 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. ATOMS21the set of 8 atoms that are being used each of the dihedral correlation values=@psi-21the 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. ATOMS22the set of 8 atoms that are being used each of the dihedral correlation values=@psi-22the 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. ATOMS23the set of 8 atoms that are being used each of the dihedral correlation values=@psi-23the 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. ATOMS24the set of 8 atoms that are being used each of the dihedral correlation values=@psi-24the 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. ATOMS25the set of 8 atoms that are being used each of the dihedral correlation values=@psi-25the 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. ATOMS26the set of 8 atoms that are being used each of the dihedral correlation values=@psi-26the 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. ATOMS27the set of 8 atoms that are being used each of the dihedral correlation values=@psi-27the 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. ATOMS28the set of 8 atoms that are being used each of the dihedral correlation values=@psi-28the 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. ATOMS29the set of 8 atoms that are being used each of the dihedral correlation values=@psi-29the 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. ATOMS30the set of 8 atoms that are being used each of the dihedral correlation values=@psi-30the 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. ATOMS31the set of 8 atoms that are being used each of the dihedral correlation values=@psi-31the 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. ATOMS32the set of 8 atoms that are being used each of the dihedral correlation values=@psi-32the 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. ATOMS33the set of 8 atoms that are being used each of the dihedral correlation values=@psi-33the 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. ATOMS34the set of 8 atoms that are being used each of the dihedral correlation values=@psi-34the 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. ATOMS35the set of 8 atoms that are being used each of the dihedral correlation values=@psi-35the 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. ATOMS36the set of 8 atoms that are being used each of the dihedral correlation values=@psi-36the 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. ATOMS37the set of 8 atoms that are being used each of the dihedral correlation values=@psi-37the 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. ATOMS38the set of 8 atoms that are being used each of the dihedral correlation values=@psi-38the 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. ATOMS39the set of 8 atoms that are being used each of the dihedral correlation values=@psi-39the 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. ATOMS40the set of 8 atoms that are being used each of the dihedral correlation values=@psi-40the 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. ATOMS41the set of 8 atoms that are being used each of the dihedral correlation values=@psi-41the four atoms that are required to calculate the psi dihedral for residue 41. Click here for more information. ,@psi-42the four atoms that are required to calculate the psi dihedral for residue 42. Click here for more information. ATOMS42the set of 8 atoms that are being used each of the dihedral correlation values=@psi-42the four atoms that are required to calculate the psi dihedral for residue 42. Click here for more information. ,@psi-43the four atoms that are required to calculate the psi dihedral for residue 43. Click here for more information. ATOMS43the set of 8 atoms that are being used each of the dihedral correlation values=@psi-43the four atoms that are required to calculate the psi dihedral for residue 43. Click here for more information. ,@psi-44the four atoms that are required to calculate the psi dihedral for residue 44. Click here for more information. ATOMS44the set of 8 atoms that are being used each of the dihedral correlation values=@psi-44the four atoms that are required to calculate the psi dihedral for residue 44. Click here for more information. ,@psi-45the four atoms that are required to calculate the psi dihedral for residue 45. Click here for more information. ... DIHCOR
metad: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=cv4 HEIGHTthe heights of the Gaussian hills=0.3 SIGMAthe widths of the Gaussian hills=1.0 PACEthe frequency for hill addition=2500 FILE a file in which the list of added hills is stored=HILLS GRID_MINthe lower bounds for the grid=0.0 GRID_MAXthe upper bounds for the grid=44.0 GRID_SPACINGthe approximate grid spacing (to be used as an alternative or together with GRID_BIN)=0.1 uwall: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=cv4 ATthe positions of the wall=40.0 KAPPAthe force constant for the wall=30.0 lwall: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=cv4 ATthe positions of the wall=10.0 KAPPAthe force constant for the wall=30.0 PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=cv4,metad.bias,uwall.bias,lwall.bias STRIDE the frequency with which the quantities of interest should be output=10 #PRINT FILE=COLVAR ARG=cv4,metad.bias STRIDE=10