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

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
# RESTART
# Define CVs. Phi, psi and Rg
MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
STRUCTURE
a file in pdb format containing a reference structure
=allD.pdb
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
ENTITY0
the atoms that make up a molecule that you wish to align
=1-1040
# Rg on CA atoms rg:
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=5,22,33,57,67,77,104,110,121,140,152,166,185,197,209,221,233,245,265,277,289,309,319,333,345,359,391,397,414,436,448,462,474,493,505,519,526,538,550,564,583,607,619,633,647,671,683,695,707,719,738,745,757,769,781,801,812,828,845,864,881,891,903,922,944,966,988,995,1011,1021,1031
NOPBC
ignore the periodic boundary conditions when calculating distances

# Dihedral angles psi1:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-1
the four atoms that are required to calculate the psi dihedral for residue 1. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-2
the four atoms that are required to calculate the psi dihedral for residue 2. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-2
the four atoms that are required to calculate the phi dihedral for residue 2. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-3
the four atoms that are required to calculate the psi dihedral for residue 3. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi3:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-3
the four atoms that are required to calculate the phi dihedral for residue 3. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi4:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-4
the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi4:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-4
the four atoms that are required to calculate the phi dihedral for residue 4. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi5:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-5
the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi5:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-5
the four atoms that are required to calculate the phi dihedral for residue 5. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi6:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-6
the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi6:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-6
the four atoms that are required to calculate the phi dihedral for residue 6. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi7:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-7
the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi7:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-7
the four atoms that are required to calculate the phi dihedral for residue 7. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi8:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-8
the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi8:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-8
the four atoms that are required to calculate the phi dihedral for residue 8. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi9:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-9
the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi9:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-9
the four atoms that are required to calculate the phi dihedral for residue 9. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi10:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-10
the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi10:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-10
the four atoms that are required to calculate the phi dihedral for residue 10. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi11:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-11
the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi11:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-11
the four atoms that are required to calculate the phi dihedral for residue 11. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi12:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-12
the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi12:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-12
the four atoms that are required to calculate the phi dihedral for residue 12. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi13:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-13
the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi13:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-13
the four atoms that are required to calculate the phi dihedral for residue 13. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi14:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-14
the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi14:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-14
the four atoms that are required to calculate the phi dihedral for residue 14. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi15:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-15
the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi15:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-15
the four atoms that are required to calculate the phi dihedral for residue 15. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi16:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-16
the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi16:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-16
the four atoms that are required to calculate the phi dihedral for residue 16. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi17:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-17
the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi17:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-17
the four atoms that are required to calculate the phi dihedral for residue 17. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi18:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-18
the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi18:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-18
the four atoms that are required to calculate the phi dihedral for residue 18. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi19:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-19
the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi19:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-19
the four atoms that are required to calculate the phi dihedral for residue 19. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi20:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-20
the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi20:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-20
the four atoms that are required to calculate the phi dihedral for residue 20. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi21:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-21
the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi21:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-21
the four atoms that are required to calculate the phi dihedral for residue 21. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi22:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-22
the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi22:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-22
the four atoms that are required to calculate the phi dihedral for residue 22. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi23:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-23
the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi23:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-23
the four atoms that are required to calculate the phi dihedral for residue 23. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi24:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-24
the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi24:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-24
the four atoms that are required to calculate the phi dihedral for residue 24. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi25:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-25
the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi25:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-25
the four atoms that are required to calculate the phi dihedral for residue 25. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi26:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-26
the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi26:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-26
the four atoms that are required to calculate the phi dihedral for residue 26. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi27:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-27
the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi27:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-27
the four atoms that are required to calculate the phi dihedral for residue 27. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi28:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-28
the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi28:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-28
the four atoms that are required to calculate the phi dihedral for residue 28. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi29:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-29
the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi29:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-29
the four atoms that are required to calculate the phi dihedral for residue 29. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi30:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-30
the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi30:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-30
the four atoms that are required to calculate the phi dihedral for residue 30. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi31:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-31
the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi31:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-31
the four atoms that are required to calculate the phi dihedral for residue 31. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi32:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-32
the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi32:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-32
the four atoms that are required to calculate the phi dihedral for residue 32. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi33:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-33
the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi33:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-33
the four atoms that are required to calculate the phi dihedral for residue 33. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi34:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-34
the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi34:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-34
the four atoms that are required to calculate the phi dihedral for residue 34. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi35:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-35
the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi35:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-35
the four atoms that are required to calculate the phi dihedral for residue 35. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi36:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-36
the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi36:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-36
the four atoms that are required to calculate the phi dihedral for residue 36. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi37:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-37
the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi37:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-37
the four atoms that are required to calculate the phi dihedral for residue 37. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi38:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-38
the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi38:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-38
the four atoms that are required to calculate the phi dihedral for residue 38. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi39:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-39
the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi39:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-39
the four atoms that are required to calculate the phi dihedral for residue 39. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi40:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-40
the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi40:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-40
the four atoms that are required to calculate the phi dihedral for residue 40. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi41:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-41
the four atoms that are required to calculate the psi dihedral for residue 41. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi41:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-41
the four atoms that are required to calculate the phi dihedral for residue 41. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi42:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-42
the four atoms that are required to calculate the psi dihedral for residue 42. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi42:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-42
the four atoms that are required to calculate the phi dihedral for residue 42. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi43:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-43
the four atoms that are required to calculate the psi dihedral for residue 43. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi43:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-43
the four atoms that are required to calculate the phi dihedral for residue 43. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi44:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-44
the four atoms that are required to calculate the psi dihedral for residue 44. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi44:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-44
the four atoms that are required to calculate the phi dihedral for residue 44. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi45:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-45
the four atoms that are required to calculate the psi dihedral for residue 45. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi45:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-45
the four atoms that are required to calculate the phi dihedral for residue 45. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi46:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-46
the four atoms that are required to calculate the psi dihedral for residue 46. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi46:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-46
the four atoms that are required to calculate the phi dihedral for residue 46. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi47:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-47
the four atoms that are required to calculate the psi dihedral for residue 47. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi47:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-47
the four atoms that are required to calculate the phi dihedral for residue 47. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi48:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-48
the four atoms that are required to calculate the psi dihedral for residue 48. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi48:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-48
the four atoms that are required to calculate the phi dihedral for residue 48. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi49:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-49
the four atoms that are required to calculate the psi dihedral for residue 49. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi49:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-49
the four atoms that are required to calculate the phi dihedral for residue 49. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi50:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-50
the four atoms that are required to calculate the psi dihedral for residue 50. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi50:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-50
the four atoms that are required to calculate the phi dihedral for residue 50. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi51:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-51
the four atoms that are required to calculate the psi dihedral for residue 51. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi51:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-51
the four atoms that are required to calculate the phi dihedral for residue 51. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi52:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-52
the four atoms that are required to calculate the psi dihedral for residue 52. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi52:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-52
the four atoms that are required to calculate the phi dihedral for residue 52. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi53:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-53
the four atoms that are required to calculate the psi dihedral for residue 53. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi53:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-53
the four atoms that are required to calculate the phi dihedral for residue 53. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi54:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-54
the four atoms that are required to calculate the psi dihedral for residue 54. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi54:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-54
the four atoms that are required to calculate the phi dihedral for residue 54. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi55:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-55
the four atoms that are required to calculate the psi dihedral for residue 55. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi55:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-55
the four atoms that are required to calculate the phi dihedral for residue 55. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi56:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-56
the four atoms that are required to calculate the psi dihedral for residue 56. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi56:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-56
the four atoms that are required to calculate the phi dihedral for residue 56. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi57:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-57
the four atoms that are required to calculate the psi dihedral for residue 57. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi57:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-57
the four atoms that are required to calculate the phi dihedral for residue 57. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi58:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-58
the four atoms that are required to calculate the psi dihedral for residue 58. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi58:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-58
the four atoms that are required to calculate the phi dihedral for residue 58. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi59:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-59
the four atoms that are required to calculate the psi dihedral for residue 59. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi59:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-59
the four atoms that are required to calculate the phi dihedral for residue 59. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi60:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-60
the four atoms that are required to calculate the psi dihedral for residue 60. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi60:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-60
the four atoms that are required to calculate the phi dihedral for residue 60. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi61:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-61
the four atoms that are required to calculate the psi dihedral for residue 61. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi61:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-61
the four atoms that are required to calculate the phi dihedral for residue 61. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi62:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-62
the four atoms that are required to calculate the psi dihedral for residue 62. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi62:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-62
the four atoms that are required to calculate the phi dihedral for residue 62. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi63:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-63
the four atoms that are required to calculate the psi dihedral for residue 63. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi63:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-63
the four atoms that are required to calculate the phi dihedral for residue 63. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi64:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-64
the four atoms that are required to calculate the psi dihedral for residue 64. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi64:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-64
the four atoms that are required to calculate the phi dihedral for residue 64. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi65:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-65
the four atoms that are required to calculate the psi dihedral for residue 65. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi65:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-65
the four atoms that are required to calculate the phi dihedral for residue 65. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi66:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-66
the four atoms that are required to calculate the psi dihedral for residue 66. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi66:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-66
the four atoms that are required to calculate the phi dihedral for residue 66. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi67:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-67
the four atoms that are required to calculate the psi dihedral for residue 67. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi67:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-67
the four atoms that are required to calculate the phi dihedral for residue 67. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi68:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-68
the four atoms that are required to calculate the psi dihedral for residue 68. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi68:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-68
the four atoms that are required to calculate the phi dihedral for residue 68. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi69:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-69
the four atoms that are required to calculate the psi dihedral for residue 69. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi69:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-69
the four atoms that are required to calculate the phi dihedral for residue 69. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
psi70:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@psi-70
the four atoms that are required to calculate the psi dihedral for residue 70. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi70:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-70
the four atoms that are required to calculate the phi dihedral for residue 70. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances
phi71:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=
@phi-71
the four atoms that are required to calculate the phi dihedral for residue 71. Click here for more information.
NOPBC
ignore the periodic boundary conditions when calculating distances

PBMETAD
Used to performed Parallel Bias metadynamics. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=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,phi71
ADAPTIVE
use a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme
=DIFF
SIGMA
the widths of the Gaussian hills
=1000
PACE
the frequency for hill addition, one for all biases
=200
HEIGHT
the height of the Gaussian hills, one for all biases
=0.3
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=32
LABEL
a label for the action so that its output can be referenced in the input to other actions
=pb
SIGMA_MIN
the lower bounds for the sigmas (in CV units) when using adaptive hills
=0.001,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05
SIGMA_MAX
the upper bounds for the sigmas (in CV units) when using adaptive hills
=0.04,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6
INTERVAL_MIN
one dimensional lower limits, outside the limits the system will not feel the biasing force
=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,-pi
INTERVAL_MAX
one dimensional upper limits, outside the limits the system will not feel the biasing force
=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,pi
GRID_MIN
the lower bounds for the grid
=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,-pi
GRID_MAX
the upper bounds for the grid
=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,pi
GRID_WSTRIDE
frequency for dumping the grid
=5000000
WALKERS_MPI
Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... PBMETAD