From: Cezary Czaplewski Date: Wed, 21 Mar 2018 00:34:51 +0000 (+0100) Subject: PARAM iter1_7p single chain X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=7ac1c2122427f6ab38e52d162dab17207f714e8e PARAM iter1_7p single chain --- diff --git a/PARAM/fourier_opt_iter1_7p_old.parm b/PARAM/fourier_opt_iter1_7p_old.parm new file mode 100644 index 0000000..9d56cf7 --- /dev/null +++ b/PARAM/fourier_opt_iter1_7p_old.parm @@ -0,0 +1,43 @@ + 3 # Number of local interaction types +GLY + 0.000000000000000 + 0.070239791890956 + 0.154774586038994 + 0.000000000000000 + 0.000000000000000 + 2.373462483972307 + -0.927962753087420 + 0.000000000000000 + 0.000000000000000 + 1.207111166017071 + -0.423426658629534 + 0.000000000000000 + 0.000000000000000 +CYS + 0.000000000000000 + 0.162605930883984 + -0.155038583599996 + -0.379179599804111 + 0.877343784713785 + -2.089734050079038 + 2.302365702770721 + -0.532502145482045 + -1.596421505165690 + 1.103073588017826 + 0.135309538862199 + -0.531934805398088 + 0.190122600663365 +PRO + 0.000000000000000 + -0.289717618286122 + -0.528390668944120 + -1.238980747749160 + 0.734554995107759 + -1.548870000000000 + 1.914370000000000 + 0.664143000000000 + -0.454839000000000 + 0.518449425013450 + 0.467837713174136 + 0.027294575400355 + 0.173636570360447 diff --git a/PARAM/sc_GB_opt_iter1_7p_old-ext.parm b/PARAM/sc_GB_opt_iter1_7p_old-ext.parm new file mode 120000 index 0000000..a746d60 --- /dev/null +++ b/PARAM/sc_GB_opt_iter1_7p_old-ext.parm @@ -0,0 +1 @@ +sc_GB_opt_iter1_7p_old-ext_lip.parm \ No newline at end of file diff --git a/PARAM/sc_GB_opt_iter1_7p_old.parm b/PARAM/sc_GB_opt_iter1_7p_old.parm new file mode 100644 index 0000000..4ac5e74 --- /dev/null +++ b/PARAM/sc_GB_opt_iter1_7p_old.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 2.665686649528022 + 2.951665060783223 2.891912942661943 3.014384905687161 2.865623780665854 + 2.536429279522975 2.435946106869482 2.443711948762517 2.400240033066792 + 2.584302701037027 2.421233736498960 2.406631463428982 2.434373664584734 + 2.515872341621554 2.527898761053935 2.390701895616661 2.333389413929621 + 2.419146339314968 2.686634028384832 4.927215476100000 5.746188343896855 + 4.198747922629840 4.778617131590657 2.767419660402958 3.527095367082572 + 7.262917965456532 7.278636615476558 2.074789561569792 0.798776956900000 + 4.127940803826268 2.297612141505519 3.283694045243770 3.439027768527241 + 2.344009262821437 2.054342552407126 6.166024298314941 7.237366960524421 + 13.708342985901883 2.726497024739816 0.869902301100000 1.562400012235796 + 1.089988449820072 1.138852382487719 0.932067748405635 0.878409919228630 + 1.046711019922083 0.623925156809162 1.105513396272115 1.242751812800000 + 0.908300617835814 2.917211315525532 0.855390947206933 2.075191989682906 + 1.213115807584348 1.470015960641287 0.814429439397029 0.801572973365944 + 25.496823335189376 0.942177120562194 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_iter1_7p_old.parm b/PARAM/tor_opt_iter1_7p_old.parm new file mode 100644 index 0000000..a6d781e --- /dev/null +++ b/PARAM/tor_opt_iter1_7p_old.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 3.89266E-01 0.00000E+00 + 2 4.18662E-01 0.00000E+00 + 3 -4.85875E-03 0.00000E+00 + 4 -2.28912E-01 0.00000E+00 + 5 -1.32435E-01 0.00000E+00 + 6 -3.25567E-02 0.00000E+00 + 6 0 ************ G-A + 1 4.48732E-01 -6.17446E-01 + 2 -7.19420E-02 -2.81509E-01 + 3 8.55553E-02 9.54595E-02 + 4 -1.78171E-01 2.81875E-01 + 5 -3.35660E-02 2.20930E-01 + 6 7.48948E-02 -1.48385E-01 +10 0 ************ G-P + 1 -1.02764E+00 7.71574E-01 + 2 6.60187E-01 4.73949E-01 + 3 3.06766E-01 6.26077E-02 + 4 1.12028E-01 -2.20307E-03 + 5 1.41205E-01 4.63242E-01 + 6 -2.32839E-01 2.16374E-01 + 7 4.45175E-02 -2.13921E-01 + 8 2.13415E-01 1.05584E-01 + 9 -1.06794E-01 1.83807E-01 + 10 -1.58917E-01 -4.77027E-02 + 6 0 ************ A-G + 1 -5.35331E-01 3.07619E-01 + 2 -4.40634E-03 2.42563E-01 + 3 4.08626E-01 -1.26381E-01 + 4 -3.75632E-01 -1.24731E-01 + 5 1.54159E-01 -4.34413E-02 + 6 -5.10726E-03 -8.98940E-02 + 6 0 ************ A-A + 1 7.57412E-01 2.41619E-01 + 2 3.16517E-01 -4.83719E-01 + 3 2.94869E-01 -3.00853E-02 + 4 -1.18430E-01 6.30789E-02 + 5 1.39669E-02 6.86930E-02 + 6 5.15960E-03 2.89140E-02 +10 0 ************ A-P + 1 1.24599E+00 3.28913E+00 + 2 3.71946E-01 6.21240E-01 + 3 1.72894E-01 5.10551E-01 + 4 -4.30010E-01 1.34074E-01 + 5 -1.04165E-01 -1.24492E-01 + 6 1.84767E-01 1.76351E-01 + 7 9.14037E-02 1.45966E-01 + 8 2.88613E-01 2.65632E-01 + 9 -5.37851E-02 5.01514E-01 + 10 -2.33602E-01 1.43541E-01 +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 -1.44568E+00 4.48810E-01 + 2 2.44809E-01 -9.84525E-02 + 3 7.10743E-02 -7.82747E-02 + 4 6.10521E-02 1.26535E-01 + 5 -1.06073E-01 -5.66209E-02 + 6 -2.54567E-02 1.39995E-01 + 7 8.12043E-02 4.96622E-02 + 8 -1.02693E-01 2.65604E-02 + 9 -4.64168E-02 -6.09468E-02 + 10 -1.28754E-01 -4.35563E-02 +10 0 ************ P-P + 1 4.99994E+00 1.02894E+00 + 2 3.01919E+00 -1.08282E+00 + 3 1.44640E+00 -1.36232E+00 + 4 1.53375E-01 -8.06450E-01 + 5 -1.13926E+00 -2.92452E-01 + 6 -2.18888E+00 -1.79960E-01 + 7 -2.71687E+00 2.89616E-01 + 8 -2.52591E+00 9.09040E-01 + 9 -1.45928E+00 1.12958E+00 + 10 -4.89916E-01 3.69826E-01 diff --git a/source/wham/src-M/DIMENSIONS b/source/wham/src-M/DIMENSIONS index 12eb195..075ebad 100644 --- a/source/wham/src-M/DIMENSIONS +++ b/source/wham/src-M/DIMENSIONS @@ -20,7 +20,7 @@ C Appr. max. number of interaction sites parameter (maxres2=2*maxres) C Max number of symetries integer maxsym,maxperm - parameter (maxsym=10,maxperm=120) + parameter (maxsym=15,maxperm=120) C Max. number of variables integer maxvar parameter (maxvar=4*maxres)