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Zmiana plikow torsion_...
authorAdam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Fri, 26 Oct 2012 08:24:43 +0000 (04:24 -0400)
committerAdam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Fri, 26 Oct 2012 08:24:43 +0000 (04:24 -0400)
PARAM/torsion_631Gdp_old.parm [new file with mode: 0644] patch | blob
PARAM/torsion_double_631Gdp_old.parm [new file with mode: 0644] patch | blob

diff --git a/PARAM/torsion_631Gdp_old.parm b/PARAM/torsion_631Gdp_old.parm
new file mode 100644 (file)
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
diff --git a/PARAM/torsion_double_631Gdp_old.parm b/PARAM/torsion_double_631Gdp_old.parm
new file mode 100644 (file)
index 0000000..9eb0747
--- /dev/null
+++ b/PARAM/torsion_double_631Gdp_old.parm
@@ -0,0 +1,5317 @@
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