mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-25 20:45:19 -04:00
399671a66e
possible define a single molecule with PSFs of fragments and explicitly declaring the further terms.. This required a reorganization both of the input sections (sorry about that guys!!) but also in the code handling the reading and post_process of PSF info. Few regtests added and changed the syntax of MOL_SET in MC regtests. Added also a preliminary section of the new free energy method(not working yet). svn-origin-rev: 5958
213 lines
8 KiB
Text
213 lines
8 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20070419 214118.312 +0100 by :: teo <<<<<<<
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*>>>>>>> pcihpc07 <<<<<<<
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*>>>>>>> Leap Title :: ACE <<<<<<<
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*>>>>>>> Send all comments related to the FFs conversion to <<<<<<<
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*>>>>>>> teodoro.laino@gmail.com <<<<<<<
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BONDS
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!
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!V(bond) = Kb(b - b0)**2
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!
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!Kb: kcal/mole/A**2
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!b0: A
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!
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!atom type Kb b0
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!
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CT1 HC1 340.000000000 1.090000000
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CT3 HC2 340.000000000 1.090000000
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CT2 H11 340.000000000 1.090000000
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N H 434.000000000 1.010000000
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CT4 H12 340.000000000 1.090000000
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CT5 H13 340.000000000 1.090000000
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CT6 H14 340.000000000 1.090000000
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HO OH 553.000000000 0.960000000
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C O 570.000000000 1.229000000
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C N 490.000000000 1.335000000
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CT1 C 317.000000000 1.522000000
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CT2 CT3 310.000000000 1.526000000
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CT2 C 317.000000000 1.522000000
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N CT2 337.000000000 1.449000000
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CT4 C 317.000000000 1.522000000
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N CT4 337.000000000 1.449000000
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N CT5 337.000000000 1.449000000
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OH CT6 320.000000000 1.410000000
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ANGLES
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!
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!V(angle) = Ktheta(Theta - Theta0)**2
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!
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!V(Urey-Bradley) = Kub(S - S0)**2
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!
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!Ktheta: kcal/mole/rad**2
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!Theta0: degrees
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!Kub: kcal/mole/A**2 (Urey-Bradley)
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!S0: A
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!
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!atom types Ktheta Theta0 Kub S0
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!
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C N H 50.000000000 120.000051429
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HC1 CT1 C 50.000000000 109.500046929
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HC1 CT1 HC1 35.000000000 109.500046929
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HC2 CT3 HC2 35.000000000 109.500046929
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H11 CT2 CT3 50.000000000 109.500046929
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H11 CT2 C 50.000000000 109.500046929
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CT2 CT3 HC2 50.000000000 109.500046929
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H N CT2 50.000000000 118.040050474
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N CT2 H11 50.000000000 109.500046929
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H12 CT4 C 50.000000000 109.500046929
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H12 CT4 H12 35.000000000 109.500046929
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H N CT4 50.000000000 118.040050474
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N CT4 H12 50.000000000 109.500046929
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H13 CT5 H13 35.000000000 109.500046929
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H N CT5 50.000000000 118.040050474
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N CT5 H13 50.000000000 109.500046929
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H14 CT6 H14 35.000000000 109.500046929
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OH CT6 H14 50.000000000 109.500046929
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HO OH CT6 55.000000000 108.500046500
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O C N 80.000000000 122.900052672
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C N CT2 50.000000000 121.900052243
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CT1 C O 80.000000000 120.400051601
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CT1 C N 70.000000000 116.600049972
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C N CT4 50.000000000 121.900052243
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CT3 CT2 C 63.000000000 111.100047615
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CT2 C O 80.000000000 120.400051601
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CT2 C N 70.000000000 116.600049972
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N CT2 CT3 80.000000000 109.700047015
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N CT2 C 63.000000000 110.100047186
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C N CT5 50.000000000 121.900052243
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CT4 C O 80.000000000 120.400051601
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CT4 C N 70.000000000 116.600049972
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N CT4 C 63.000000000 110.100047186
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DIHEDRALS
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!
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!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
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!
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!Kchi: kcal/mole
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!n: multiplicity
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!delta: degrees
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!
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!atom types Kchi n delta
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!
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O C N H 2.000000000 1 0.000000000
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O C N H 2.500000000 2 180.000077144
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C N CT2 H11 0.000000000 2 0.000000000
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HC1 CT1 C O 0.800000000 1 0.000000000
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HC1 CT1 C O 0.080000000 3 180.000077144
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HC1 CT1 C N 0.000000000 2 0.000000000
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HC1 CT1 C O 0.000000000 2 0.000000000
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CT1 C N H 2.500000000 2 180.000077144
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C N CT4 H12 0.000000000 2 0.000000000
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HC2 CT3 CT2 C 0.155555556 3 0.000000000
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H11 CT2 CT3 HC2 0.155555556 3 0.000000000
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H11 CT2 C O 0.800000000 1 0.000000000
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H11 CT2 C O 0.080000000 3 180.000077144
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H11 CT2 C N 0.000000000 2 0.000000000
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CT2 C N H 2.500000000 2 180.000077144
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H N CT2 H11 0.000000000 2 0.000000000
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H N CT2 CT3 0.000000000 2 0.000000000
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H N CT2 C 0.000000000 2 0.000000000
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N CT2 CT3 HC2 0.155555556 3 0.000000000
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C N CT5 H13 0.000000000 2 0.000000000
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H12 CT4 C O 0.800000000 1 0.000000000
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H12 CT4 C O 0.080000000 3 180.000077144
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H12 CT4 C N 0.000000000 2 0.000000000
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CT4 C N H 2.500000000 2 180.000077144
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H N CT4 H12 0.000000000 2 0.000000000
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H N CT4 C 0.000000000 2 0.000000000
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H N CT5 H13 0.000000000 2 0.000000000
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HO OH CT6 H14 0.166666667 3 0.000000000
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O C N CT2 2.500000000 2 180.000077144
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C N CT2 CT3 0.530000000 1 0.000000000
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C N CT2 CT3 0.150000000 3 180.000077144
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C N CT2 CT3 0.500000000 4 180.000077144
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C N CT2 C 0.800000000 1 0.000000000
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C N CT2 C 0.850000000 2 180.000077144
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CT1 C N CT2 2.500000000 2 180.000077144
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O C N CT4 2.500000000 2 180.000077144
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C N CT4 C 0.800000000 1 0.000000000
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C N CT4 C 0.850000000 2 180.000077144
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CT3 CT2 C O 0.000000000 2 0.000000000
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CT3 CT2 C N 0.070000000 2 0.000000000
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CT3 CT2 C N 0.100000000 4 0.000000000
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CT2 C N CT4 2.500000000 2 180.000077144
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N CT2 C O 0.000000000 2 0.000000000
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N CT2 C N 1.700000000 1 180.000077144
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N CT2 C N 2.000000000 2 180.000077144
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O C N CT5 2.500000000 2 180.000077144
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CT4 C N CT5 2.500000000 2 180.000077144
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N CT4 C O 0.000000000 2 0.000000000
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N CT4 C N 1.700000000 1 180.000077144
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N CT4 C N 2.000000000 2 180.000077144
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C CT2 N H 1.100000000 2 180.000077144
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C CT4 N H 1.100000000 2 180.000077144
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C CT5 N H 1.100000000 2 180.000077144
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CT1 N C O 10.500000000 2 180.000077144
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CT2 N C O 10.500000000 2 180.000077144
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CT4 N C O 10.500000000 2 180.000077144
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IMPROPER
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!
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!V(improper) = Kpsi(psi - psi0)**2
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!
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!Kpsi: kcal/mole/rad**2
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!psi0: degrees
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!note that the second column of numbers (0) is ignored
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!
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!atom types Kpsi psi0
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!
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NONBONDED
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!
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!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
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!
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!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
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!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
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!
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!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
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!
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HC1 0.000000000 0.015700000 1.487000000
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CT1 0.000000000 0.109400000 1.908000000
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C 0.000000000 0.086000000 1.908000000
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O 0.000000000 0.210000000 1.661200000
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N 0.000000000 0.170000000 1.824000000
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H 0.000000000 0.015700000 0.600000000
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CT2 0.000000000 0.109400000 1.908000000
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H11 0.000000000 0.015700000 1.386999999
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CT3 0.000000000 0.109400000 1.908000000
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HC2 0.000000000 0.015700000 1.487000000
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CT4 0.000000000 0.109400000 1.908000000
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H12 0.000000000 0.015700000 1.386999999
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CT5 0.000000000 0.109400000 1.908000000
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H13 0.000000000 0.015700000 1.386999999
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H14 0.000000000 0.015700000 1.386999999
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CT6 0.000000000 0.109400000 1.908000000
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OH 0.000000000 0.210400000 1.721000000
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HO 0.000000000 0.000000000 0.000000000
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END
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!
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! This Section can be cutted & pasted into the Fist input file..
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!
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CHARGES
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HC1 0.143700000
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CT1 -0.518800000
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C 0.673099998
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O -0.585399999
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N -0.493700000
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H 0.301800000
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CT2 0.044800000
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H11 0.022800000
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CT3 -0.090900000
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HC2 0.042500000
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CT4 -0.033200000
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H12 0.068700000
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CT5 -0.007600000
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H13 0.066500000
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H14 0.037200000
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CT6 0.116600000
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OH -0.649699999
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HO 0.421500000
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END CHARGES
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