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cp2k/tests/Fist/sample_pot/full_system.pot
Teodoro Laino 399671a66e more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 
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
2007-04-19 21:29:41 +00:00

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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20070418 214238.414 +0100 by :: teo <<<<<<<
*>>>>>>> pcihpc07 <<<<<<<
*>>>>>>> Leap Title :: ACE <<<<<<<
*>>>>>>> Send all comments related to the FFs conversion to <<<<<<<
*>>>>>>> teodoro.laino@gmail.com <<<<<<<
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
CT1 HC1 340.000000000 1.090000000
CT3 HC2 340.000000000 1.090000000
CT2 H12 340.000000000 1.090000000
N1 H11 434.000000000 1.010000000
CT4 H13 340.000000000 1.090000000
CT5 HC3 340.000000000 1.090000000
H2 N2 434.000000000 1.010000000
H14 CT6 340.000000000 1.090000000
C1 O1 570.000000000 1.229000000
C1 N1 490.000000000 1.335000000
CT1 C1 317.000000000 1.522000000
CT2 CT3 310.000000000 1.526000000
CT2 C1 317.000000000 1.522000000
N1 CT2 337.000000000 1.449000000
N1 CT4 337.000000000 1.449000000
C2 CT5 317.000000000 1.522000000
O2 C2 570.000000000 1.229000000
N2 C2 490.000000000 1.335000000
CT6 N2 337.000000000 1.449000000
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
C1 N1 H11 50.000000000 120.000051429
HC1 CT1 C1 50.000000000 109.500046929
HC1 CT1 HC1 35.000000000 109.500046929
HC2 CT3 HC2 35.000000000 109.500046929
H12 CT2 CT3 50.000000000 109.500046929
H12 CT2 C1 50.000000000 109.500046929
CT2 CT3 HC2 50.000000000 109.500046929
H11 N1 CT2 50.000000000 118.040050474
N1 CT2 H12 50.000000000 109.500046929
H13 CT4 H13 35.000000000 109.500046929
H11 N1 CT4 50.000000000 118.040050474
N1 CT4 H13 50.000000000 109.500046929
HC3 CT5 HC3 35.000000000 109.500046929
C2 CT5 HC3 50.000000000 109.500046929
H2 N2 C2 50.000000000 120.000051429
CT6 N2 H2 50.000000000 118.040050474
H14 CT6 N2 50.000000000 109.500046929
H14 CT6 H14 35.000000000 109.500046929
O1 C1 N1 80.000000000 122.900052672
C1 N1 CT2 50.000000000 121.900052243
CT1 C1 O1 80.000000000 120.400051601
CT1 C1 N1 70.000000000 116.600049972
C1 N1 CT4 50.000000000 121.900052243
CT3 CT2 C1 63.000000000 111.100047615
CT2 C1 O1 80.000000000 120.400051601
CT2 C1 N1 70.000000000 116.600049972
N1 CT2 CT3 80.000000000 109.700047015
N1 CT2 C1 63.000000000 110.100047186
O2 C2 CT5 80.000000000 120.400051601
N2 C2 CT5 70.000000000 116.600049972
N2 C2 O2 80.000000000 122.900052672
CT6 N2 C2 50.000000000 121.900052243
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
O1 C1 N1 H11 2.000000000 1 0.000000000
O1 C1 N1 H11 2.500000000 2 180.000077144
C1 N1 CT2 H12 0.000000000 2 0.000000000
HC1 CT1 C1 O1 0.800000000 1 0.000000000
HC1 CT1 C1 O1 0.080000000 3 180.000077144
HC1 CT1 C1 N1 0.000000000 2 0.000000000
HC1 CT1 C1 O1 0.000000000 2 0.000000000
CT1 C1 N1 H11 2.500000000 2 180.000077144
C1 N1 CT4 H13 0.000000000 2 0.000000000
HC2 CT3 CT2 C1 0.155555556 3 0.000000000
H12 CT2 CT3 HC2 0.155555556 3 0.000000000
H12 CT2 C1 O1 0.800000000 1 0.000000000
H12 CT2 C1 O1 0.080000000 3 180.000077144
H12 CT2 C1 N1 0.000000000 2 0.000000000
CT2 C1 N1 H11 2.500000000 2 180.000077144
H11 N1 CT2 H12 0.000000000 2 0.000000000
H11 N1 CT2 CT3 0.000000000 2 0.000000000
H11 N1 CT2 C1 0.000000000 2 0.000000000
N1 CT2 CT3 HC2 0.155555556 3 0.000000000
H11 N1 CT4 H13 0.000000000 2 0.000000000
O2 C2 CT5 HC3 0.800000000 1 0.000000000
O2 C2 CT5 HC3 0.000000000 2 0.000000000
O2 C2 CT5 HC3 0.080000000 3 180.000077144
N2 C2 CT5 HC3 0.000000000 2 0.000000000
H2 N2 C2 CT5 2.500000000 2 180.000077144
H2 N2 C2 O2 2.000000000 1 0.000000000
H2 N2 C2 O2 2.500000000 2 180.000077144
H14 CT6 N2 C2 0.000000000 2 0.000000000
H14 CT6 N2 H2 0.000000000 2 0.000000000
O1 C1 N1 CT2 2.500000000 2 180.000077144
C1 N1 CT2 CT3 0.530000000 1 0.000000000
C1 N1 CT2 CT3 0.150000000 3 180.000077144
C1 N1 CT2 CT3 0.500000000 4 180.000077144
C1 N1 CT2 C1 0.800000000 1 0.000000000
C1 N1 CT2 C1 0.850000000 2 180.000077144
CT1 C1 N1 CT2 2.500000000 2 180.000077144
O1 C1 N1 CT4 2.500000000 2 180.000077144
CT3 CT2 C1 O1 0.000000000 2 0.000000000
CT3 CT2 C1 N1 0.070000000 2 0.000000000
CT3 CT2 C1 N1 0.100000000 4 0.000000000
CT2 C1 N1 CT4 2.500000000 2 180.000077144
N1 CT2 C1 O1 0.000000000 2 0.000000000
N1 CT2 C1 N1 1.700000000 1 180.000077144
N1 CT2 C1 N1 2.000000000 2 180.000077144
CT6 N2 C2 CT5 2.500000000 2 180.000077144
CT6 N2 C2 O2 2.500000000 2 180.000077144
C1 CT2 N1 H11 1.100000000 2 180.000077144
C1 CT4 N1 H11 1.100000000 2 180.000077144
C2 CT6 N2 H2 1.100000000 2 180.000077144
CT1 N1 C1 O1 10.500000000 2 180.000077144
CT2 N1 C1 O1 10.500000000 2 180.000077144
CT5 N2 C2 O2 10.500000000 2 180.000077144
IMPROPER
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types Kpsi psi0
!
NONBONDED
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
!
HC1 0.000000000 0.015700000 1.487000000
CT1 0.000000000 0.109400000 1.908000000
C1 0.000000000 0.086000000 1.908000000
O1 0.000000000 0.210000000 1.661200000
N1 0.000000000 0.170000000 1.824000000
H11 0.000000000 0.015700000 0.600000000
CT2 0.000000000 0.109400000 1.908000000
H12 0.000000000 0.015700000 1.386999999
CT3 0.000000000 0.109400000 1.908000000
HC2 0.000000000 0.015700000 1.487000000
CT4 0.000000000 0.109400000 1.908000000
H13 0.000000000 0.015700000 1.386999999
HC3 0.000000000 0.015700000 1.487000000
CT5 0.000000000 0.109400000 1.908000000
C2 0.000000000 0.086000000 1.908000000
O2 0.000000000 0.210000000 1.661200000
N2 0.000000000 0.170000000 1.824000000
H2 0.000000000 0.015700000 0.600000000
CT6 0.000000000 0.109400000 1.908000000
H14 0.000000000 0.015700000 1.386999999
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
HC1 0.143700000
CT1 -0.518800000
C1 0.673099998
O1 -0.585399999
N1 -0.493700000
H11 0.301800000
CT2 0.044800000
H12 0.022800000
CT3 -0.090900000
HC2 0.042500000
CT4 -0.007600000
H13 0.066500000
HC3 0.017300000
CT5 -0.041100000
C2 0.586900002
O2 -0.591099998
N2 -0.419200000
H2 0.282300000
CT6 -0.207800000
H14 0.112700000
END CHARGES
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