mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 05:05:16 -04:00
9b09991d00
energy/forces and virial.. Major rewriting of the routine and heavy cleaning.. Bug fix in stress tensor for shell models (was missing the contribution from shell_i//core_i).. Added two more regtests to check that PBC will be preserved since now on.. Resetted several regtests due to numerics (and to the bug fix for the shell model) svn-origin-rev: 6124
81 lines
1.9 KiB
Text
81 lines
1.9 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20070605 124119.566 +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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cy hc 334.500000000 1.094000000
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cy cy 286.800000000 1.554000000
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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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cy cy hc 44.800000000 115.140049232
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cy cy cy 70.200000000 87.610037376
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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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cy cy cy hc 0.155555556 3 0.000000000
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hc cy cy hc 0.155555556 3 0.000000000
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cy cy cy cy 0.155555556 3 0.000000000
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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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cy 0.000000000 0.086000000 1.908000000
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hc 0.000000000 0.015700000 1.487000000
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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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cy -0.046700000
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hc 0.046700000
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END CHARGES
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