**Project ID:** plumID:22.035

**Source:** swap.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=swap.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=1-1082the atoms that make up a molecule that you wish to align

# Rg on CA atomsrg:GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsATOMS=5,22,33,57,67,77,104,110,121,140,152,166,185,197,212,227,242,254,274,286,301,321,331,345,357,371,403,409,426,448,463,477,489,508,523,537,544,559,574,588,607,631,643,657,671,695,710,725,737,752,771,778,793,808,823,843,854,870,887,906,923,933,945,964,986,1008,1030,1037,1053,1063,1073the group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances

# Dihedral anglespsi1: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.NOPBCignore the periodic boundary conditions when calculating distancespsi2:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi2:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi3:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi3:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi4:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi4:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi5:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi5:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi6:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi6:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi7:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi7:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi8:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi8:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi9:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi9:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi10:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi10:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi11:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi11:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi12:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi12:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi13:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi13:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi14:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi14:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi15:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi15:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi16:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi16:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi17:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi17:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi18:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi18:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi19:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi19:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi20:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi20:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi21:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi21:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi22:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi22:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi23:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi23:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi24:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi24:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi25:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi25:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi26:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi26:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi27:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi27:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi28:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi28:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi29:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi29:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi30:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi30:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi31:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi31:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi32:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi32:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi33:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi33:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi34:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi34:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi35:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi35:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi36:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi36:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi37:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi37:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi38:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi38:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi39:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi39:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi40:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi40:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi41:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi41:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi42:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi42:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi43:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi43:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi44:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi44:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi45:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi45:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi46:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi46:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi47:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi47:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi48:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi48:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi49:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi49:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi50:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi50:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi51:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi51:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi52:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi52:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi53:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi53:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi54:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi54:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi55:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi55:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi56:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi56:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi57:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi57:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi58:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi58:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi59:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi59:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi60:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi60:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi61:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi61:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi62:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi62:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi63:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi63:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi64:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi64:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi65:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi65:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi66:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi66:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi67:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi67:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi68:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi68:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi69:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi69:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancespsi70:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi70:TORSIONCalculate 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.NOPBCignore the periodic boundary conditions when calculating distancesphi71:TORSIONCalculate 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=the input for this action is the scalar output from one or more other actionsrg,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,phi71ADAPTIVE=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=a label for the action so that its output can be referenced in the input to other actionspbSIGMA_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