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Addition to the last commit.
authorPawel Krupa <vetinari@piasek4.chem.univ.gda.pl>
Wed, 27 Apr 2016 14:33:26 +0000 (16:33 +0200)
committerPawel Krupa <vetinari@piasek4.chem.univ.gda.pl>
Wed, 27 Apr 2016 14:33:26 +0000 (16:33 +0200)
PARAM/fourier_opt_iter0_7prot-eps.parm [new file with mode: 0644] patch | blob
PARAM/sc_GB_opt_iter0_7prot-eps.parm [new file with mode: 0644] patch | blob
PARAM/tor_opt_iter0_7prot-eps.parm [new file with mode: 0644] patch | blob

diff --git a/PARAM/fourier_opt_iter0_7prot-eps.parm b/PARAM/fourier_opt_iter0_7prot-eps.parm
new file mode 100644 (file)
index 0000000..469881e
--- /dev/null
+++ b/PARAM/fourier_opt_iter0_7prot-eps.parm
@@ -0,0 +1,43 @@
+    3     # Number of local interaction types
+GLY
+   0.000000000000000
+   0.292273916587998
+   0.216221204139835
+   0.000000000000000
+   0.000000000000000
+   2.373462483972307
+  -0.927962753087420
+   0.000000000000000
+   0.000000000000000
+   1.365321421895682
+  -0.409536564749270
+   0.000000000000000
+   0.000000000000000
+CYS
+   0.000000000000000
+   0.250084847353610
+  -0.186158505094081
+  -0.504688747570979
+   1.218679171649523
+  -2.089734050079038
+   2.302365702770721
+  -0.532502145482045
+  -1.596421505165690
+   1.270543992159271
+   0.174687212656861
+  -0.599374829819892
+   0.222101519622321
+PRO
+   0.000000000000000
+  -0.787986560945931
+  -0.345208426278326
+  -1.111524460354935
+   0.530324242079397
+  -1.548870000000000
+   1.914370000000000
+   0.664143000000000
+  -0.454839000000000
+   0.448705912966141
+   0.346799067155216
+   0.311804899416344
+   0.230482726984751
diff --git a/PARAM/sc_GB_opt_iter0_7prot-eps.parm b/PARAM/sc_GB_opt_iter0_7prot-eps.parm
new file mode 100644 (file)
index 0000000..c18e501
--- /dev/null
+++ b/PARAM/sc_GB_opt_iter0_7prot-eps.parm
@@ -0,0 +1,74 @@
+    4    6
+   5.605353726100000   6.220003215400000   6.215989849600000   6.438696896300000
+   6.209810123100000   5.959637479800000   5.431022266200000   4.879008525700000
+   5.263842382200000   5.496195412400000   4.292812416200000   4.358225054000000
+   4.266775592100000   3.681384595800000   3.540542964700000   3.702698591200000
+   4.717759615600000   3.381199222700000   3.793608545800000   4.515749058500000
+   6.629674668000000   6.671726050800000   6.816887694500000   6.837896015200000
+   6.351203998600000   6.142519242300000   5.520020640600000   5.485893602400000
+   4.938257326200000   4.279512916600000   4.053485701800000   4.208642852500000
+   3.538808627900000   3.420973032700000   2.799574419300000   4.816426855300000
+   3.879075507100000   3.587826217700000   4.645743255500000   6.642430634000000
+   6.971594725000000   6.924122578700000   6.529132535300000   6.139482146000000
+   5.441597184000000   5.291404478000000   4.788188052600000   4.130240871800000
+   3.940527511700000   3.902273188000000   3.607892814500000   3.080971320600000
+   3.018259534200000   4.793550727200000   3.871192813400000   3.682616878000000
+   4.487266103000000   7.327170793400000   7.297017679300000   7.049494823500000
+   6.256568766200000   5.813371511300000   5.884538276900000   5.346355324100000
+   4.714692871600000   4.486479335900000   4.309235277900000   3.692836128100000
+   4.010056687100000   3.658460848900000   4.590167600100000   4.468184401000000
+   4.633433428200000   4.902394508200000   7.010634249300000   6.834160720400000
+   6.204787608200000   5.580212224700000   5.671696872600000   5.201134493200000
+   4.196652234900000   4.238393195500000   3.895407345300000   3.567908611800000
+   3.113634812700000   2.762256124100000   4.509205337400000   4.023841260600000
+   3.979985357800000   4.808718037700000   6.535360670800000   5.884448203300000
+   5.110097626100000   5.551536089300000   4.958755923800000   4.203079077400000
+   4.035160070900000   3.650628980600000   3.464041693600000   3.161102208700000
+   2.797619283500000   4.042283276300000   3.441595274000000   3.862069498300000
+   4.593424600900000   5.282881132500000   4.829846631500000   4.757532777700000
+   4.724977904200000   3.565638428500000   3.561336656700000   3.927304556400000
+   3.766477911800000   3.586169976100000   3.552319162700000   4.650867246300000
+   4.242430826000000   4.098772778300000   4.507966992900000   4.222264575400000
+   4.162714941700000   3.978637227000000   3.162331920100000   2.937969673400000
+   3.136598518800000   2.802585147600000   2.657634348700000   2.873339583700000
+   3.878589165500000   3.444306825200000   3.440513267300000   4.091530576300000
+   4.386065435100000   3.652001416700000   3.026493788100000   2.568057949300000
+   2.500185737000000   2.139309478200000   1.470707738900000   1.737318191600000
+   3.104534275200000   2.015232903800000   1.819620913600000   3.639585254600000
+   2.501655793500000   2.787960649300000   2.142475681600000   1.074154474700000
+   1.323643885000000  -0.271235667800000   0.761331218100000   2.862734828500000
+   1.500212764900000  -0.239257763600000   3.538112898500000   2.290384744700000
+   2.246677155000000   1.505360785600000   1.403179718800000   0.967620968700000
+   1.307554184200000   2.859511860400000   1.983305353800000  -0.008577364700000
+   2.955755366600000   1.280003824300000   0.768980610000000   0.911960636600000
+  -0.074437179300000   0.366996542700000   2.428856320000000   1.497548217400000
+  -0.213410189700000   2.941502147900000  -0.679242885900000   0.453238323900000
+  -0.759038766000000  -0.361703484600000   1.680327505800000   0.677520998800000
+  -0.535483746800000   2.620859136300000   0.413612250000000  -0.163715287300000
+   0.221256472800000   2.128712602000000   0.389638827500000  -0.235408965000000
+   2.325532607700000  -3.519353107400000  -2.015730792900000   1.835592616000000
+   2.748917412400000   2.009839155800000   1.797571866700000  -1.353268823200000
+   2.550427524900000   2.820287379000000   1.625360967100000   1.862509124700000
+   3.729277869700000   2.294443648100000  -0.030356525500000   3.111577617700000
+  -0.082736296100000  -1.604311318200000   2.443983743500000  -4.389778328000000
+   2.366463453300000   4.192796926000000   2.674806001700000   2.699903447923231
+   2.969074945285474   2.893433539204819   3.025971784817564   2.862805741160594
+   2.526510086781303   2.424691603147259   2.468072853823478   2.397655578798363
+   2.574880627216491   2.408998508198888   2.430511884949466   2.449395893015385
+   2.498838549850558   2.499580191788341   2.377546242648636   2.327813161765345
+   2.406133938779852   2.703108539059061   4.927215476100000   5.503494126351864
+   4.145762376887038   4.785079589360221   2.768566455400537   3.578453064630948
+   7.377991203785909   7.384219593278416   2.013243866897712   0.798776956900000
+   4.098856348297708   2.235314730843289   3.228477565634609   3.304167710826445
+   2.495139323467606   2.159452467827879   6.270032209209654   7.373726105069984
+  14.031183976721900   2.686068179510170   0.869902301100000   1.480465743477956
+   1.049374502674771   1.027230702276932   1.034177551331201   0.913125966277553
+   0.945203407060163   0.729150916604920   1.061496950110300   1.242751812800000
+   0.840998362264854   1.917210204185132   1.040589435688749   1.612101630422405
+   1.325600429648876   1.718332060074302   0.762112976988035   0.905870718258032
+  26.496800489093268   0.876078821104577   0.010369755600000   0.061138567400000
+   0.044830334600000   0.039283178200000   0.085416633800000   0.039889661900000
+   0.024949656900000   0.023241090800000   0.086137910000000  -0.075479418500000
+  -0.026614602100000  -0.016342909900000   0.057216710300000  -0.046860882500000
+   0.015104845500000   0.008496367800000   0.027893039700000   0.007692291100000
+   0.103353673800000  -0.009825603600000
diff --git a/PARAM/tor_opt_iter0_7prot-eps.parm b/PARAM/tor_opt_iter0_7prot-eps.parm
new file mode 100644 (file)
index 0000000..26562a7
--- /dev/null
+++ b/PARAM/tor_opt_iter0_7prot-eps.parm
@@ -0,0 +1,85 @@
+3  ***  Optimized torsional parameters 7p_wham_last  ***  
+ 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 3
+ 6 0  ************  G-G
+     1                    2.91221E-01       0.00000E+00
+     2                    1.97221E-01       0.00000E+00
+     3                    3.47215E-02       0.00000E+00
+     4                   -1.25868E-01       0.00000E+00
+     5                   -8.07275E-02       0.00000E+00
+     6                   -3.07820E-03       0.00000E+00
+ 6 0  ************  G-A
+     1                    1.37258E-01      -1.87823E-01
+     2                   -3.24314E-03      -1.14115E-01
+     3                    1.00886E-01       6.20938E-02
+     4                   -1.24448E-01       1.61747E-01
+     5                   -1.22389E-02       1.29629E-01
+     6                    1.18244E-02      -7.32819E-02
+10 0  ************  G-P
+     1                   -2.35280E-01       4.47825E-01
+     2                    2.25332E-01       4.39143E-01
+     3                    8.54137E-02      -3.13391E-02
+     4                    9.34821E-04      -5.34886E-03
+     5                    1.29469E-01       2.38018E-01
+     6                   -1.67401E-01       1.36767E-01
+     7                   -9.09952E-03      -1.50380E-01
+     8                    1.59178E-01       1.58505E-02
+     9                   -5.07021E-02       9.02235E-02
+    10                   -2.74002E-02       3.70860E-02
+ 6 0  ************  A-G
+     1                   -2.29844E-01       8.10157E-02
+     2                   -7.16965E-02       8.72173E-02
+     3                    3.14208E-01      -5.35383E-02
+     4                   -2.02452E-01      -6.71549E-02
+     5                    6.37359E-02      -3.21902E-02
+     6                    1.20409E-02      -4.77091E-02
+ 6 0  ************  A-A
+     1                    4.84934E-01       1.01827E-01
+     2                    2.02908E-01      -1.57752E-01
+     3                    1.83892E-01      -9.11332E-03
+     4                   -5.50573E-02       3.62865E-02
+     5                    2.01397E-02       1.58844E-02
+     6                    6.37922E-03       2.45381E-03
+10 0  ************  A-P
+     1                    1.05440E+00       1.99420E+00
+     2                    4.15367E-01       2.58231E-01
+     3                    4.38811E-01       1.78360E-01
+     4                   -6.03233E-02       1.44596E-01
+     5                   -1.32748E-01      -8.30658E-02
+     6                    7.92515E-02      -1.23210E-01
+     7                    1.46959E-01       9.69035E-02
+     8                   -8.27696E-02       2.19985E-01
+     9                   -2.20971E-01       9.42558E-04
+    10                   -2.11828E-02      -3.91532E-02
+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
+    10                   -1.48685E-02      -1.09627E-02
+10 0  ************  P-A
+     1                   -5.30371E-01      -3.79838E-03
+     2                    6.32663E-02      -1.09521E-01
+     3                    1.21519E-01       8.43223E-03
+     4                   -7.80575E-03       3.76829E-02
+     5                   -4.82717E-02      -4.37033E-02
+     6                   -1.47599E-02       9.06497E-02
+     7                    4.59200E-02       2.27528E-02
+     8                   -7.44594E-02       4.24939E-02
+     9                   -4.90352E-02      -2.08349E-02
+    10                   -8.46346E-02      -1.07298E-02
+10 0  ************  P-P
+     1                    4.23486E+00       7.87119E-01
+     2                    2.59217E+00      -3.33044E-01
+     3                    1.24864E+00      -4.98088E-01
+     4                    1.16294E-01      -1.79001E-01
+     5                   -9.55402E-01       1.83034E-01
+     6                   -1.87536E+00       2.47282E-01
+     7                   -2.44663E+00       5.47506E-01
+     8                   -2.27142E+00       8.14203E-01
+     9                   -1.33942E+00       7.88906E-01
+    10                   -4.40969E-01       2.69137E-01
UNRESPACK 3.x