From 3d130386b04df0c07458eca371b08b2b022c830c Mon Sep 17 00:00:00 2001 From: Pawel Krupa Date: Wed, 27 Apr 2016 16:33:26 +0200 Subject: [PATCH] Addition to the last commit. --- PARAM/fourier_opt_iter0_7prot-eps.parm | 43 ++++++++++++++++ PARAM/sc_GB_opt_iter0_7prot-eps.parm | 74 +++++++++++++++++++++++++++ PARAM/tor_opt_iter0_7prot-eps.parm | 85 ++++++++++++++++++++++++++++++++ 3 files changed, 202 insertions(+) create mode 100644 PARAM/fourier_opt_iter0_7prot-eps.parm create mode 100644 PARAM/sc_GB_opt_iter0_7prot-eps.parm create mode 100644 PARAM/tor_opt_iter0_7prot-eps.parm diff --git a/PARAM/fourier_opt_iter0_7prot-eps.parm b/PARAM/fourier_opt_iter0_7prot-eps.parm new file mode 100644 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 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 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+ -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 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 -- 1.7.9.5