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https://github.com/cp2k/cp2k.git
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3450380923
Bug fix for double counting of 1-4 interactions.. Bug fix for spline_bond_env (1-4) generations.. Introduced a test used to compare the single energy contributions with AMBER. The energies agree 10^-6-10^-7 if the e_cutoff_coul and e_cutoff_vdw is not taken into account.. Infact AMBER defines the electrostatic and VDW potential with a step at the r_cutoff.. (the potential does NOT go to zero at the cutoff distance) Since we want a potential that is zero at the r_cutoff our values will be still in agreement with the ones of AMBER though not numerically similar (just shifted of a fixed amount) FIST and AMBER synchronized.. svn-origin-rev: 5195
78 lines
1.8 KiB
Text
78 lines
1.8 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20060531 154614.032 +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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oh ho 369.600000000 0.974000000
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oh oh 340.500000000 1.469000000
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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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oh oh ho 49.300000000 98.720042538
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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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ho oh oh ho 1.600000000 2 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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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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oh -0.424970000
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ho 0.424970000
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END CHARGES
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