mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-25 12:35:15 -04:00
71b2f738d4
other tests to check that amber and fist will be compatible in the future.. Introduced a keyword to avoid the scaling of the cutoff energy.. In this way amber and fist give exactly the same results.A bug fix also in the topology_converter.. cosmetics around.. reset 2 regtests. svn-origin-rev: 5204
94 lines
2.5 KiB
Text
94 lines
2.5 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20060602 210908.077 +0200 by :: teo <<<<<<<
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*>>>>>>> pcihpc07 <<<<<<<
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*>>>>>>> Leap Title :: MOL <<<<<<<
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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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C CT 317.000000000 1.522000000
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N H 434.000000000 1.010000000
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C O 570.000000000 1.229000000
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C N 490.000000000 1.335000000
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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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O C CT 80.000000000 120.400051601
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CT C N 70.000000000 116.600049972
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H N H 35.000000000 120.000051429
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O C N 80.000000000 122.900052672
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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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CT C N H 2.500000000 2 180.000077144
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O C N CT 10.500000000 2 180.000077144
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C H N H 1.000000000 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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C 0.000000000 0.086000000 1.908000000
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O 0.000000000 0.210000000 1.661200000
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CT 0.000000000 0.109400000 1.908000000
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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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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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C 1.000000000
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O -1.000000000
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CT 1.000000000
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N -3.000000000
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H 1.000000000
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END CHARGES
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