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 (file)
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 (symlink)
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 (file)
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 (file)
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 (file)
--- 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)