X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=PARAM%2Ftorsion_631Gdp_old.parm;fp=PARAM%2Ftorsion_631Gdp_old.parm;h=faa80830f060c08fbff4f8cfba9ee878ed2b680a;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=0000000000000000000000000000000000000000;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/PARAM/torsion_631Gdp_old.parm b/PARAM/torsion_631Gdp_old.parm new file mode 100644 index 0000000..faa8083 --- /dev/null +++ b/PARAM/torsion_631Gdp_old.parm @@ -0,0 +1,180 @@ +3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces *** +1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 + 0 0 ** Gly-D-Pro-reg + 0 0 ** Gly-D-Ala-reg + 6 0 ************ G-G + 1 4.03053E-03 0.0 + 2 -4.90330E-03 0.0 + 3 2.70952E-01 0.0 + 4 -7.20927E-02 0.0 + 5 -3.66258E-03 0.0 + 6 -6.34294E-03 0.0 + 6 0 ************ G-A + 1 1.27465E-02 -1.01763E-01 + 2 -8.41985E-03 1.18716E-02 + 3 2.50582E-01 3.30235E-02 + 4 -1.02631E-01 1.46337E-01 + 5 6.63161E-03 8.86275E-03 + 6 -6.81049E-03 8.71641E-03 +10 0 ************ G-P + 1 -1.14953E+00 1.29720E+00 + 2 -1.08859E-03 -1.20321E-02 + 3 4.04229E-01 2.92750E-01 + 4 -2.41994E-01 5.38295E-02 + 5 4.31804E-02 -6.56306E-02 + 6 4.29080E-02 1.38685E-01 + 7 -6.31286E-02 -2.65338E-02 + 8 1.46743E-02 -3.26658E-03 + 9 -1.33460E-02 3.01470E-02 + 0 -1.11258E-02 -3.15723E-02 + 0 0 ****** Ala-D-Pro + 0 0 ****** Ala-D-Ala + 6 0 ************ A-G + 1 5.14830E-03 9.48478E-02 + 2 -8.85552E-02 1.20661E-01 + 3 2.65903E-01 -8.99192E-02 + 4 -6.16552E-02 -6.07952E-02 + 5 2.19209E-02 -3.09487E-02 + 6 -1.58136E-02 -1.74252E-02 + 6 0 ************ A-A + 1 1.05084E+00 -1.83406E-03 + 2 2.56198E-01 3.75825E-02 + 3 2.97224E-01 -6.65886E-03 + 4 -9.30144E-02 2.78499E-02 + 5 2.69127E-02 -2.79813E-03 + 6 -5.69348E-03 -5.76679E-03 +10 0 ************ A-P + 1 1.97348E+00 3.61809E+00 + 2 3.25172E-01 6.93324E-01 + 3 7.44811E-01 2.28853E-01 + 4 -1.11515E-02 4.21766E-01 + 5 -1.09160E-01 4.09945E-02 + 6 1.08618E-01 6.71048E-03 + 7 1.21785E-02 9.37813E-02 + 8 -2.77282E-02 2.84981E-02 + 9 2.15879E-02 1.85528E-02 + 0 -8.56980E-03 3.92482E-02 + 0 0 ** Pro-D-Por + 0 0 ** Pro-D-Ala +10 0 ************ P-G + 1 2.12359E-02 4.05506E-02 + 2 -1.19424E-01 2.91087E-01 + 3 3.81770E-01 -1.11839E-01 + 4 -9.75339E-02 -7.60089E-02 + 5 -5.00214E-02 3.42037E-02 + 6 8.12296E-02 3.98713E-02 + 7 -1.21613E-02 -4.57682E-02 + 8 6.95870E-03 2.28245E-02 + 9 2.02598E-02 -2.00100E-02 + 0 -1.48685E-02 -1.09627E-02 +10 0 ************ P-A + 1 1.40539E+00 -7.42879E-01 + 2 9.21075E-02 -1.17205E-01 + 3 4.49479E-01 3.82888E-02 + 4 8.11975E-02 -3.35594E-02 + 5 -9.88964E-03 -4.63759E-02 + 6 8.58396E-02 4.22362E-02 + 7 2.73049E-02 -5.43392E-02 + 8 -4.18620E-03 -1.04889E-02 + 9 1.06804E-02 -7.89066E-03 + 0 -5.01879E-03 -1.20569E-02 +10 0 ************ P-P + 1 4.23219E+00 1.42318E+00 + 2 1.24967E+00 -2.32575E-01 + 3 5.38690E-01 -4.25507E-01 + 4 4.01096E-01 -6.42186E-01 + 5 2.52852E-01 -2.32257E-01 + 6 -3.06406E-02 -2.48617E-01 + 7 -1.68086E-02 -1.55069E-01 + 8 -9.68421E-02 -1.80718E-01 + 9 -2.73541E-02 -1.36915E-01 + 0 -6.08829E-02 -6.71426E-02 + 0 0 ** Gly-D-Pro-reg + 0 0 ** Gly-D-Ala-reg + 6 0 ************ G-G + 1 4.03053E-03 0.0 + 2 -4.90330E-03 0.0 + 3 2.70952E-01 0.0 + 4 -7.20927E-02 0.0 + 5 -3.66258E-03 0.0 + 6 -6.34294E-03 0.0 + 6 0 ************ G-A + 1 1.27465E-02 -1.01763E-01 + 2 -8.41985E-03 1.18716E-02 + 3 2.50582E-01 3.30235E-02 + 4 -1.02631E-01 1.46337E-01 + 5 6.63161E-03 8.86275E-03 + 6 -6.81049E-03 8.71641E-03 +10 0 ************ G-P + 1 -1.14953E+00 1.29720E+00 + 2 -1.08859E-03 -1.20321E-02 + 3 4.04229E-01 2.92750E-01 + 4 -2.41994E-01 5.38295E-02 + 5 4.31804E-02 -6.56306E-02 + 6 4.29080E-02 1.38685E-01 + 7 -6.31286E-02 -2.65338E-02 + 8 1.46743E-02 -3.26658E-03 + 9 -1.33460E-02 3.01470E-02 + 0 -1.11258E-02 -3.15723E-02 + 0 0 ****** Ala-D-Pro + 0 0 ****** Ala-D-Ala + 6 0 ************ A-G + 1 5.14830E-03 9.48478E-02 + 2 -8.85552E-02 1.20661E-01 + 3 2.65903E-01 -8.99192E-02 + 4 -6.16552E-02 -6.07952E-02 + 5 2.19209E-02 -3.09487E-02 + 6 -1.58136E-02 -1.74252E-02 + 6 0 ************ A-A + 1 1.05084E+00 -1.83406E-03 + 2 2.56198E-01 3.75825E-02 + 3 2.97224E-01 -6.65886E-03 + 4 -9.30144E-02 2.78499E-02 + 5 2.69127E-02 -2.79813E-03 + 6 -5.69348E-03 -5.76679E-03 +10 0 ************ A-P + 1 1.97348E+00 3.61809E+00 + 2 3.25172E-01 6.93324E-01 + 3 7.44811E-01 2.28853E-01 + 4 -1.11515E-02 4.21766E-01 + 5 -1.09160E-01 4.09945E-02 + 6 1.08618E-01 6.71048E-03 + 7 1.21785E-02 9.37813E-02 + 8 -2.77282E-02 2.84981E-02 + 9 2.15879E-02 1.85528E-02 + 0 -8.56980E-03 3.92482E-02 + 0 0 ** Pro-D-Por + 0 0 ** Pro-D-Ala +10 0 ************ P-G + 1 2.12359E-02 4.05506E-02 + 2 -1.19424E-01 2.91087E-01 + 3 3.81770E-01 -1.11839E-01 + 4 -9.75339E-02 -7.60089E-02 + 5 -5.00214E-02 3.42037E-02 + 6 8.12296E-02 3.98713E-02 + 7 -1.21613E-02 -4.57682E-02 + 8 6.95870E-03 2.28245E-02 + 9 2.02598E-02 -2.00100E-02 + 0 -1.48685E-02 -1.09627E-02 +10 0 ************ P-A + 1 1.40539E+00 -7.42879E-01 + 2 9.21075E-02 -1.17205E-01 + 3 4.49479E-01 3.82888E-02 + 4 8.11975E-02 -3.35594E-02 + 5 -9.88964E-03 -4.63759E-02 + 6 8.58396E-02 4.22362E-02 + 7 2.73049E-02 -5.43392E-02 + 8 -4.18620E-03 -1.04889E-02 + 9 1.06804E-02 -7.89066E-03 + 0 -5.01879E-03 -1.20569E-02 +10 0 ************ P-P + 1 4.23219E+00 1.42318E+00 + 2 1.24967E+00 -2.32575E-01 + 3 5.38690E-01 -4.25507E-01 + 4 4.01096E-01 -6.42186E-01 + 5 2.52852E-01 -2.32257E-01 + 6 -3.06406E-02 -2.48617E-01 + 7 -1.68086E-02 -1.55069E-01 + 8 -9.68421E-02 -1.80718E-01 + 9 -2.73541E-02 -1.36915E-01 + 0 -6.08829E-02 -6.71426E-02