mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
Bug fix for onfo. Fully conforming amber results to FIST results. introduced few
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
This commit is contained in:
Teodoro Laino
parent
f9fef3c64b
commit
71b2f738d4
19 changed files with 815 additions and 154 deletions
165
tests/Fist/sample_pot/gly.pot
Normal file
165
tests/Fist/sample_pot/gly.pot
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@ -0,0 +1,165 @@
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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20060602 210843.445 +0200 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 HC 340.000000000 1.090000000
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CT2 H0 340.000000000 1.090000000
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N1 H11 434.000000000 1.010000000
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CT3 H12 340.000000000 1.090000000
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N2 H2 434.000000000 1.010000000
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C1 O1 570.000000000 1.229000000
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C1 N1 490.000000000 1.335000000
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CT1 C1 317.000000000 1.522000000
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C2 O2 570.000000000 1.229000000
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C2 N2 490.000000000 1.335000000
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CT2 C2 317.000000000 1.522000000
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N1 CT2 337.000000000 1.449000000
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N2 CT3 337.000000000 1.449000000
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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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C1 N1 H11 50.000000000 120.000051429
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HC CT1 C1 50.000000000 109.500046929
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HC CT1 HC 35.000000000 109.500046929
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C2 N2 H2 50.000000000 120.000051429
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H0 CT2 C2 50.000000000 109.500046929
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H0 CT2 H0 35.000000000 109.500046929
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H11 N1 CT2 50.000000000 118.040050474
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N1 CT2 H0 50.000000000 109.500046929
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H12 CT3 H12 35.000000000 109.500046929
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H2 N2 CT3 50.000000000 118.040050474
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N2 CT3 H12 50.000000000 109.500046929
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O1 C1 N1 80.000000000 122.900052672
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C1 N1 CT2 50.000000000 121.900052243
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CT1 C1 O1 80.000000000 120.400051601
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CT1 C1 N1 70.000000000 116.600049972
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O2 C2 N2 80.000000000 122.900052672
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C2 N2 CT3 50.000000000 121.900052243
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CT2 C2 O2 80.000000000 120.400051601
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CT2 C2 N2 70.000000000 116.600049972
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N1 CT2 C2 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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O1 C1 N1 H11 2.000000000 1 0.000000000
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O1 C1 N1 H11 2.500000000 2 180.000077144
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C1 N1 CT2 H0 0.457500000 1 0.000000000
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C1 N1 CT2 H0 1.255800000 2 180.000077144
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HC CT1 C1 O1 0.800000000 1 0.000000000
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HC CT1 C1 O1 0.080000000 3 180.000077144
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HC CT1 C1 N1 0.000000000 2 0.000000000
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HC CT1 C1 O1 0.000000000 2 0.000000000
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CT1 C1 N1 H11 2.500000000 2 180.000077144
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O2 C2 N2 H2 2.000000000 1 0.000000000
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O2 C2 N2 H2 2.500000000 2 180.000077144
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C2 N2 CT3 H12 0.000000000 2 0.000000000
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H0 CT2 C2 O2 0.000000000 2 0.000000000
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H0 CT2 C2 N2 1.060700000 1 180.000077144
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H0 CT2 C2 N2 0.011000000 2 0.000000000
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CT2 C2 N2 H2 2.500000000 2 180.000077144
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H11 N1 CT2 H0 0.000000000 2 0.000000000
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H11 N1 CT2 C2 0.000000000 2 0.000000000
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H2 N2 CT3 H12 0.000000000 2 0.000000000
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O1 C1 N1 CT2 2.500000000 2 180.000077144
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C1 N1 CT2 C2 1.015900000 1 0.000000000
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C1 N1 CT2 C2 0.345100000 2 180.000077144
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C1 N1 CT2 C2 0.225900000 3 0.000000000
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CT1 C1 N1 CT2 2.500000000 2 180.000077144
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O2 C2 N2 CT3 2.500000000 2 180.000077144
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CT2 C2 N2 CT3 2.500000000 2 180.000077144
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N1 CT2 C2 O2 0.000000000 2 0.000000000
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N1 CT2 C2 N2 0.683900000 1 180.000077144
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N1 CT2 C2 N2 1.453700000 2 180.000077144
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N1 CT2 C2 N2 0.461500000 3 180.000077144
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C1 CT2 N1 H11 1.100000000 2 180.000077144
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C2 CT3 N2 H2 1.100000000 2 180.000077144
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CT1 N1 C1 O1 10.500000000 2 180.000077144
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CT2 N2 C2 O2 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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HC 0.000000000 0.015700000 1.487000000
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CT1 0.000000000 0.109400000 1.908000000
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C1 0.000000000 0.086000000 1.908000000
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O1 0.000000000 0.210000000 1.661200000
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N1 0.000000000 0.170000000 1.824000000
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H11 0.000000000 0.015700000 0.600000000
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CT2 0.000000000 0.109400000 1.908000000
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H0 0.000000000 0.015700000 1.386999999
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C2 0.000000000 0.086000000 1.908000000
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O2 0.000000000 0.210000000 1.661200000
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N2 0.000000000 0.170000000 1.824000000
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H2 0.000000000 0.015700000 0.600000000
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CT3 0.000000000 0.109400000 1.908000000
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H12 0.000000000 0.015700000 1.386999999
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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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HC 0.112300000
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CT1 -0.366200000
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C1 0.597200002
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O1 -0.567900002
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N1 -0.374282000
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H11 0.253981000
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CT2 -0.128844000
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H0 0.088859000
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C2 0.580583999
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O2 -0.509157000
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N2 -0.415700000
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H2 0.271900000
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CT3 -0.149000000
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H12 0.097600000
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END CHARGES
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94
tests/Fist/sample_pot/mol.pot
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94
tests/Fist/sample_pot/mol.pot
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@ -0,0 +1,94 @@
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*>>>>>>> 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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