Project ID: plumID:22.035
Source: allD.dat
Originally used with PLUMED version: 2.6.1
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# RESTART # Define CVs. Phi, psi and RgMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=allD.pdba 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=1-1040the atoms that make up a molecule that you wish to align
# Rg on CA atoms rg:GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsATOMS=5,22,33,57,67,77,104,110,121,140,152,166,185,197,209,221,233,245,265,277,289,309,319,333,345,359,391,397,414,436,448,462,474,493,505,519,526,538,550,564,583,607,619,633,647,671,683,695,707,719,738,745,757,769,781,801,812,828,845,864,881,891,903,922,944,966,988,995,1011,1021,1031the group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances
# Dihedral angles psi1:TORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-1the four atoms that are required to calculate the psi dihedral for residue 1. Click here for more information.NOPBCpsi2:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-2the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.NOPBCphi2:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-2the four atoms that are required to calculate the phi dihedral for residue 2. Click here for more information.NOPBCpsi3:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-3the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information.NOPBCphi3:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-3the four atoms that are required to calculate the phi dihedral for residue 3. Click here for more information.NOPBCpsi4:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-4the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.NOPBCphi4:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-4the four atoms that are required to calculate the phi dihedral for residue 4. Click here for more information.NOPBCpsi5:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-5the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.NOPBCphi5:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-5the four atoms that are required to calculate the phi dihedral for residue 5. Click here for more information.NOPBCpsi6:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-6the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information.NOPBCphi6:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-6the four atoms that are required to calculate the phi dihedral for residue 6. Click here for more information.NOPBCpsi7:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-7the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.NOPBCphi7:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-7the four atoms that are required to calculate the phi dihedral for residue 7. Click here for more information.NOPBCpsi8:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-8the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.NOPBCphi8:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-8the four atoms that are required to calculate the phi dihedral for residue 8. Click here for more information.NOPBCpsi9:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-9the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information.NOPBCphi9:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-9the four atoms that are required to calculate the phi dihedral for residue 9. Click here for more information.NOPBCpsi10:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-10the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information.NOPBCphi10:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-10the four atoms that are required to calculate the phi dihedral for residue 10. Click here for more information.NOPBCpsi11:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-11the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information.NOPBCphi11:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-11the four atoms that are required to calculate the phi dihedral for residue 11. Click here for more information.NOPBCpsi12:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-12the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information.NOPBCphi12:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-12the four atoms that are required to calculate the phi dihedral for residue 12. Click here for more information.NOPBCpsi13:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-13the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information.NOPBCphi13:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-13the four atoms that are required to calculate the phi dihedral for residue 13. Click here for more information.NOPBCpsi14:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-14the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information.NOPBCphi14:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-14the four atoms that are required to calculate the phi dihedral for residue 14. Click here for more information.NOPBCpsi15:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-15the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information.NOPBCphi15:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-15the four atoms that are required to calculate the phi dihedral for residue 15. Click here for more information.NOPBCpsi16:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-16the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information.NOPBCphi16:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-16the four atoms that are required to calculate the phi dihedral for residue 16. Click here for more information.NOPBCpsi17:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-17the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information.NOPBCphi17:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-17the four atoms that are required to calculate the phi dihedral for residue 17. Click here for more information.NOPBCpsi18:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-18the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information.NOPBCphi18:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-18the four atoms that are required to calculate the phi dihedral for residue 18. Click here for more information.NOPBCpsi19:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-19the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information.NOPBCphi19:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-19the four atoms that are required to calculate the phi dihedral for residue 19. Click here for more information.NOPBCpsi20:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-20the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information.NOPBCphi20:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-20the four atoms that are required to calculate the phi dihedral for residue 20. Click here for more information.NOPBCpsi21:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-21the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information.NOPBCphi21:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-21the four atoms that are required to calculate the phi dihedral for residue 21. Click here for more information.NOPBCpsi22:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-22the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information.NOPBCphi22:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-22the four atoms that are required to calculate the phi dihedral for residue 22. Click here for more information.NOPBCpsi23:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-23the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information.NOPBCphi23:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-23the four atoms that are required to calculate the phi dihedral for residue 23. Click here for more information.NOPBCpsi24:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-24the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information.NOPBCphi24:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-24the four atoms that are required to calculate the phi dihedral for residue 24. Click here for more information.NOPBCpsi25:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-25the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information.NOPBCphi25:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-25the four atoms that are required to calculate the phi dihedral for residue 25. Click here for more information.NOPBCpsi26:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-26the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information.NOPBCphi26:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-26the four atoms that are required to calculate the phi dihedral for residue 26. Click here for more information.NOPBCpsi27:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-27the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information.NOPBCphi27:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-27the four atoms that are required to calculate the phi dihedral for residue 27. Click here for more information.NOPBCpsi28:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-28the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information.NOPBCphi28:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-28the four atoms that are required to calculate the phi dihedral for residue 28. Click here for more information.NOPBCpsi29:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-29the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information.NOPBCphi29:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-29the four atoms that are required to calculate the phi dihedral for residue 29. Click here for more information.NOPBCpsi30:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-30the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information.NOPBCphi30:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-30the four atoms that are required to calculate the phi dihedral for residue 30. Click here for more information.NOPBCpsi31:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-31the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information.NOPBCphi31:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-31the four atoms that are required to calculate the phi dihedral for residue 31. Click here for more information.NOPBCpsi32:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-32the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information.NOPBCphi32:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-32the four atoms that are required to calculate the phi dihedral for residue 32. Click here for more information.NOPBCpsi33:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-33the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information.NOPBCphi33:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-33the four atoms that are required to calculate the phi dihedral for residue 33. Click here for more information.NOPBCpsi34:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-34the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information.NOPBCphi34:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-34the four atoms that are required to calculate the phi dihedral for residue 34. Click here for more information.NOPBCpsi35:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-35the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information.NOPBCphi35:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-35the four atoms that are required to calculate the phi dihedral for residue 35. Click here for more information.NOPBCpsi36:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-36the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information.NOPBCphi36:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-36the four atoms that are required to calculate the phi dihedral for residue 36. Click here for more information.NOPBCpsi37:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-37the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information.NOPBCphi37:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-37the four atoms that are required to calculate the phi dihedral for residue 37. Click here for more information.NOPBCpsi38:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-38the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information.NOPBCphi38:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-38the four atoms that are required to calculate the phi dihedral for residue 38. Click here for more information.NOPBCpsi39:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-39the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information.NOPBCphi39:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-39the four atoms that are required to calculate the phi dihedral for residue 39. Click here for more information.NOPBCpsi40:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-40the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information.NOPBCphi40:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-40the four atoms that are required to calculate the phi dihedral for residue 40. Click here for more information.NOPBCpsi41:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-41the four atoms that are required to calculate the psi dihedral for residue 41. Click here for more information.NOPBCphi41:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-41the four atoms that are required to calculate the phi dihedral for residue 41. Click here for more information.NOPBCpsi42:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-42the four atoms that are required to calculate the psi dihedral for residue 42. Click here for more information.NOPBCphi42:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-42the four atoms that are required to calculate the phi dihedral for residue 42. Click here for more information.NOPBCpsi43:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-43the four atoms that are required to calculate the psi dihedral for residue 43. Click here for more information.NOPBCphi43:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-43the four atoms that are required to calculate the phi dihedral for residue 43. Click here for more information.NOPBCpsi44:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-44the four atoms that are required to calculate the psi dihedral for residue 44. Click here for more information.NOPBCphi44:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-44the four atoms that are required to calculate the phi dihedral for residue 44. Click here for more information.NOPBCpsi45:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-45the four atoms that are required to calculate the psi dihedral for residue 45. Click here for more information.NOPBCphi45:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-45the four atoms that are required to calculate the phi dihedral for residue 45. Click here for more information.NOPBCpsi46:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-46the four atoms that are required to calculate the psi dihedral for residue 46. Click here for more information.NOPBCphi46:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-46the four atoms that are required to calculate the phi dihedral for residue 46. Click here for more information.NOPBCpsi47:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-47the four atoms that are required to calculate the psi dihedral for residue 47. Click here for more information.NOPBCphi47:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-47the four atoms that are required to calculate the phi dihedral for residue 47. Click here for more information.NOPBCpsi48:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-48the four atoms that are required to calculate the psi dihedral for residue 48. Click here for more information.NOPBCphi48:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-48the four atoms that are required to calculate the phi dihedral for residue 48. Click here for more information.NOPBCpsi49:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-49the four atoms that are required to calculate the psi dihedral for residue 49. Click here for more information.NOPBCphi49:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-49the four atoms that are required to calculate the phi dihedral for residue 49. Click here for more information.NOPBCpsi50:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-50the four atoms that are required to calculate the psi dihedral for residue 50. Click here for more information.NOPBCphi50:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-50the four atoms that are required to calculate the phi dihedral for residue 50. Click here for more information.NOPBCpsi51:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-51the four atoms that are required to calculate the psi dihedral for residue 51. Click here for more information.NOPBCphi51:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-51the four atoms that are required to calculate the phi dihedral for residue 51. Click here for more information.NOPBCpsi52:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-52the four atoms that are required to calculate the psi dihedral for residue 52. Click here for more information.NOPBCphi52:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-52the four atoms that are required to calculate the phi dihedral for residue 52. Click here for more information.NOPBCpsi53:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-53the four atoms that are required to calculate the psi dihedral for residue 53. Click here for more information.NOPBCphi53:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-53the four atoms that are required to calculate the phi dihedral for residue 53. Click here for more information.NOPBCpsi54:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-54the four atoms that are required to calculate the psi dihedral for residue 54. Click here for more information.NOPBCphi54:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-54the four atoms that are required to calculate the phi dihedral for residue 54. Click here for more information.NOPBCpsi55:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-55the four atoms that are required to calculate the psi dihedral for residue 55. Click here for more information.NOPBCphi55:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-55the four atoms that are required to calculate the phi dihedral for residue 55. Click here for more information.NOPBCpsi56:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-56the four atoms that are required to calculate the psi dihedral for residue 56. Click here for more information.NOPBCphi56:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-56the four atoms that are required to calculate the phi dihedral for residue 56. Click here for more information.NOPBCpsi57:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-57the four atoms that are required to calculate the psi dihedral for residue 57. Click here for more information.NOPBCphi57:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-57the four atoms that are required to calculate the phi dihedral for residue 57. Click here for more information.NOPBCpsi58:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-58the four atoms that are required to calculate the psi dihedral for residue 58. Click here for more information.NOPBCphi58:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-58the four atoms that are required to calculate the phi dihedral for residue 58. Click here for more information.NOPBCpsi59:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-59the four atoms that are required to calculate the psi dihedral for residue 59. Click here for more information.NOPBCphi59:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-59the four atoms that are required to calculate the phi dihedral for residue 59. Click here for more information.NOPBCpsi60:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-60the four atoms that are required to calculate the psi dihedral for residue 60. Click here for more information.NOPBCphi60:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-60the four atoms that are required to calculate the phi dihedral for residue 60. Click here for more information.NOPBCpsi61:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-61the four atoms that are required to calculate the psi dihedral for residue 61. Click here for more information.NOPBCphi61:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-61the four atoms that are required to calculate the phi dihedral for residue 61. Click here for more information.NOPBCpsi62:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-62the four atoms that are required to calculate the psi dihedral for residue 62. Click here for more information.NOPBCphi62:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-62the four atoms that are required to calculate the phi dihedral for residue 62. Click here for more information.NOPBCpsi63:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-63the four atoms that are required to calculate the psi dihedral for residue 63. Click here for more information.NOPBCphi63:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-63the four atoms that are required to calculate the phi dihedral for residue 63. Click here for more information.NOPBCpsi64:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-64the four atoms that are required to calculate the psi dihedral for residue 64. Click here for more information.NOPBCphi64:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-64the four atoms that are required to calculate the phi dihedral for residue 64. Click here for more information.NOPBCpsi65:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-65the four atoms that are required to calculate the psi dihedral for residue 65. Click here for more information.NOPBCphi65:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-65the four atoms that are required to calculate the phi dihedral for residue 65. Click here for more information.NOPBCpsi66:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-66the four atoms that are required to calculate the psi dihedral for residue 66. Click here for more information.NOPBCphi66:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-66the four atoms that are required to calculate the phi dihedral for residue 66. Click here for more information.NOPBCpsi67:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-67the four atoms that are required to calculate the psi dihedral for residue 67. Click here for more information.NOPBCphi67:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-67the four atoms that are required to calculate the phi dihedral for residue 67. Click here for more information.NOPBCpsi68:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-68the four atoms that are required to calculate the psi dihedral for residue 68. Click here for more information.NOPBCphi68:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-68the four atoms that are required to calculate the phi dihedral for residue 68. Click here for more information.NOPBCpsi69:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-69the four atoms that are required to calculate the psi dihedral for residue 69. Click here for more information.NOPBCphi69:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-69the four atoms that are required to calculate the phi dihedral for residue 69. Click here for more information.NOPBCpsi70:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@psi-70the four atoms that are required to calculate the psi dihedral for residue 70. Click here for more information.NOPBCphi70:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-70the four atoms that are required to calculate the phi dihedral for residue 70. Click here for more information.NOPBCphi71:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=the four atoms involved in the torsional angle@phi-71the four atoms that are required to calculate the phi dihedral for residue 71. Click here for more information.NOPBCignore the periodic boundary conditions when calculating distancesPBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=rg,psi1,psi2,phi2,psi3,phi3,psi4,phi4,psi5,phi5,psi6,phi6,psi7,phi7,psi8,phi8,psi9,phi9,psi10,phi10,psi11,phi11,psi12,phi12,psi13,phi13,psi14,phi14,psi15,phi15,psi16,phi16,psi17,phi17,psi18,phi18,psi19,phi19,psi20,phi20,psi21,phi21,psi22,phi22,psi23,phi23,psi24,phi24,psi25,phi25,psi26,phi26,psi27,phi27,psi28,phi28,psi29,phi29,psi30,phi30,psi31,phi31,psi32,phi32,psi33,phi33,psi34,phi34,psi35,phi35,psi36,phi36,psi37,phi37,psi38,phi38,psi39,phi39,psi40,phi40,psi41,phi41,psi42,phi42,psi43,phi43,psi44,phi44,psi45,phi45,psi46,phi46,psi47,phi47,psi48,phi48,psi49,phi49,psi50,phi50,psi51,phi51,psi52,phi52,psi53,phi53,psi54,phi54,psi55,phi55,psi56,phi56,psi57,phi57,psi58,phi58,psi59,phi59,psi60,phi60,psi61,phi61,psi62,phi62,psi63,phi63,psi64,phi64,psi65,phi65,psi66,phi66,psi67,phi67,psi68,phi68,psi69,phi69,psi70,phi70,phi71the input for this action is the scalar output from one or more other actionsADAPTIVE=DIFFuse a geometric (=GEOM) or diffusion (=DIFF) based hills width schemeSIGMA=1000the widths of the Gaussian hillsPACE=200the frequency for hill addition, one for all biasesHEIGHT=0.3the height of the Gaussian hills, one for all biasesBIASFACTOR=32use well tempered metadynamics with this bias factor, one for all biasesLABEL=pba label for the action so that its output can be referenced in the input to other actionsSIGMA_MIN=0.001,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05the lower bounds for the sigmas (in CV units) when using adaptive hillsSIGMA_MAX=0.04,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6the upper bounds for the sigmas (in CV units) when using adaptive hillsINTERVAL_MIN=1.3,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pione dimensional lower limits, outside the limits the system will not feel the biasing forceINTERVAL_MAX=4.0,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pione dimensional upper limits, outside the limits the system will not feel the biasing forceGRID_MIN=1.0,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pithe lower bounds for the gridGRID_MAX=5.5,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pithe upper bounds for the gridGRID_WSTRIDE=5000000frequency for dumping the gridWALKERS_MPI... PBMETADSwitch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR