From 9ab6a6c94ffa93357b777d7a01615bc2cb964622 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 30 Mar 2016 10:16:35 +0200 Subject: [PATCH] wham is prining energies; all "good" changes seems to be revoked improve in rmsd calc in wham --- PARAM/fourier_opt_iter0_7prot-eps.parm | 43 + PARAM/sc_GB_opt_iter0_7prot-eps.parm | 74 + PARAM/sc_GB_opt_iter0_7prot-eps_ext_lip.parm | 248 ++ PARAM/tor_opt_iter0_7prot-eps.parm | 252 ++ PARAM/torsion_631Gdp_old_ext.parm | 180 + PARAM/torsion_double_631Gdp_old_ext.parm | 5317 ++++++++++++++++++++++++++ source/cluster/wham/src-M/energy_p_new.F | 7 +- source/unres/src_MD-M/energy_p_new_barrier.F | 3 +- source/wham/src-M/energy_p_new.F | 2 +- source/wham/src-M/read_ref_str.F | 1 + source/wham/src-M/rmscalc.f | 6 +- 11 files changed, 6129 insertions(+), 4 deletions(-) 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/sc_GB_opt_iter0_7prot-eps_ext_lip.parm create mode 100644 PARAM/tor_opt_iter0_7prot-eps.parm create mode 100644 PARAM/torsion_631Gdp_old_ext.parm create mode 100644 PARAM/torsion_double_631Gdp_old_ext.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 + 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2.756675 2.540769 2.769316 + 2.554480 2.786715 3.190865 2.758589 + 2.138922 2.680631 3.335131 1.919976 + 1.919976 + + 3.742000 3.448923 3.759161 3.467535 + 3.782778 4.331384 3.744599 2.903442 + 3.638776 4.527216 2.606238 2.606238 + + 3.178800 3.464740 3.195954 3.486507 + 3.992146 3.451319 2.676042 3.353784 + 4.172640 2.402115 2.402115 + + -7.2938 -4.0239 3.800125 5.9101 + 3.8743 2.916757 3.655463 4.547977 + 2.618191 2.618191 + + -3.0057 3.505321 6.0636 3.5303 + 2.690483 3.371882 4.195157 2.415078 + 2.415078 + + 3.824000 4.378585 3.785405 2.935082 + 3.678429 4.576550 2.634640 2.634640 + + -0.1779 -3.4493 3.360749 4.211903 + 5.240276 3.016734 3.016734 + + -6.5557 2.905459 3.641304 4.530360 + 2.608049 2.608049 + + 2.252800 2.823350 3.512697 2.022197 + 2.022197 + + 3.538400 4.402332 2.534345 2.534345 + + 5.477200 3.153127 3.153127 + + 1.815200 1.815200 + + 1.815200 + diff --git a/PARAM/tor_opt_iter0_7prot-eps.parm b/PARAM/tor_opt_iter0_7prot-eps.parm new file mode 100644 index 0000000..cd0a229 --- /dev/null +++ b/PARAM/tor_opt_iter0_7prot-eps.parm @@ -0,0 +1,252 @@ +3 *** Optimized torsional parameters 7p_wham_last *** +1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 1 +6 0 ** Gly-D-Pro-reg + 1 -1.02141E+00 -1.21787E+00 + 2 2.66194E-03 1.01052E-02 + 3 1.41880E-02 -1.29145E-02 + 4 -5.54912E-02 -1.54449E-02 + 5 2.72669E-02 4.68748E-02 + 6 7.92569E-03 -3.12502E-02 +6 0 ** Gly-D-Ala-reg + 1 9.97046E-02 2.66476E-01 + 2 -1.69687E-02 -4.91316E-02 + 3 2.50219E-01 -6.24989E-02 + 4 -1.52445E-01 -1.24202E-01 + 5 -9.21242E-03 -9.52846E-04 + 6 6.34622E-03 -4.58307E-03 + 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 ** L-Ala-D-Pro-reg + 1 -3.67336E+00 1.98471E+00 + 2 -6.26727E-01 -8.14864E-02 + 3 2.43704E-02 -1.02431E+00 + 4 3.16312E-01 1.87132E-01 + 5 2.66420E-01 1.43927E-01 + 6 -2.65977E-01 5.94169E-02 +6 0 ** L-Ala-D-Ala-reg + 1 -7.75462E-01 4.16758E-01 + 2 2.23510E-02 6.78839E-02 + 3 2.54868E-01 -8.31567E-02 + 4 -7.10523E-02 -1.74577E-01 + 5 3.33282E-02 3.98392E-02 + 6 1.56054E-04 -1.41661E-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 +6 0 ** L-Pro-D-Pro-reg + 1 -3.40143E+00 -3.68917E+00 + 2 -1.79356E+00 1.27378E+00 + 3 1.52538E+00 1.51128E-01 + 4 -1.16399E-01 -9.80625E-01 + 5 -5.43709E-01 4.32254E-01 + 6 3.39955E-01 1.28204E-01 +6 0 ** L-Pro-D-Ala-reg + 1 -7.91570E-01 1.00745E+00 + 2 2.89816E-03 -1.42421E-01 + 3 2.00092E-01 -1.46860E-01 + 4 4.75906E-02 1.23842E-01 + 5 -2.88990E-02 -2.23460E-02 + 6 8.92327E-03 -2.80002E-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 +6 0 ** Gly-D-Pro-reg + 1 -1.02141E+00 -1.21787E+00 + 2 2.66194E-03 1.01052E-02 + 3 1.41880E-02 -1.29145E-02 + 4 -5.54912E-02 -1.54449E-02 + 5 2.72669E-02 4.68748E-02 + 6 7.92569E-03 -3.12502E-02 +6 0 ** Gly-D-Ala-reg + 1 9.97046E-02 2.66476E-01 + 2 -1.69687E-02 -4.91316E-02 + 3 2.50219E-01 -6.24989E-02 + 4 -1.52445E-01 -1.24202E-01 + 5 -9.21242E-03 -9.52846E-04 + 6 6.34622E-03 -4.58307E-03 + 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 ** L-Ala-D-Pro-reg + 1 -3.67336E+00 1.98471E+00 + 2 -6.26727E-01 -8.14864E-02 + 3 2.43704E-02 -1.02431E+00 + 4 3.16312E-01 1.87132E-01 + 5 2.66420E-01 1.43927E-01 + 6 -2.65977E-01 5.94169E-02 +6 0 ** L-Ala-D-Ala-reg + 1 -7.75462E-01 4.16758E-01 + 2 2.23510E-02 6.78839E-02 + 3 2.54868E-01 -8.31567E-02 + 4 -7.10523E-02 -1.74577E-01 + 5 3.33282E-02 3.98392E-02 + 6 1.56054E-04 -1.41661E-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 +6 0 ** L-Pro-D-Pro-reg + 1 -3.40143E+00 -3.68917E+00 + 2 -1.79356E+00 1.27378E+00 + 3 1.52538E+00 1.51128E-01 + 4 -1.16399E-01 -9.80625E-01 + 5 -5.43709E-01 4.32254E-01 + 6 3.39955E-01 1.28204E-01 +6 0 ** L-Pro-D-Ala-reg + 1 -7.91570E-01 1.00745E+00 + 2 2.89816E-03 -1.42421E-01 + 3 2.00092E-01 -1.46860E-01 + 4 4.75906E-02 1.23842E-01 + 5 -2.88990E-02 -2.23460E-02 + 6 8.92327E-03 -2.80002E-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 diff --git a/PARAM/torsion_631Gdp_old_ext.parm b/PARAM/torsion_631Gdp_old_ext.parm new file mode 100644 index 0000000..09d5df7 --- /dev/null +++ b/PARAM/torsion_631Gdp_old_ext.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 1 1 0 0 + 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 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ecorr5=0.0d0 + ecorr6=0.0d0 + eturn6=0.0d0 endif if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1) @@ -2206,7 +2211,7 @@ C endif num_conti=0 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) do j=ielstart(i),ielend(i) - if (j.le.1) cycle +C if (j.le.1) cycle C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1 C & .or.itype(j+2).eq.ntyp1 C &) cycle diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index aafba26..4a47935 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -3593,7 +3593,7 @@ C I TU KURWA do j=ielstart(i),ielend(i) C do j=16,17 C write (iout,*) i,j - if (j.le.1) cycle +C if (j.le.1) cycle if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds c & .or.((j+2).gt.nres) @@ -3801,6 +3801,7 @@ cd & xmedi,ymedi,zmedi,xj,yj,zj write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') &'evdw1',i,j,evdwij &,iteli,itelj,aaa,evdw1 + write (iout,*) sss write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij, &fac_shield(i),fac_shield(j) endif diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index fb18913..a57f604 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -2174,7 +2174,7 @@ C endif num_conti=0 C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) do j=ielstart(i),ielend(i) - if (j.le.1) cycle + if (j.lt.1) cycle C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1 C & .or.itype(j+2).eq.ntyp1 C &) cycle diff --git a/source/wham/src-M/read_ref_str.F b/source/wham/src-M/read_ref_str.F index 292fa02..6473d95 100644 --- a/source/wham/src-M/read_ref_str.F +++ b/source/wham/src-M/read_ref_str.F @@ -167,6 +167,7 @@ c print *,"Calling elecont" & 'Number of residues to be superposed:',nsup, & ' (from residue',nstart_sup,' to residue', & nend_sup,').' + nres=nres0 nnt=nnt_old nct=nct_old return diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f index eecf900..638fd81 100644 --- a/source/wham/src-M/rmscalc.f +++ b/source/wham/src-M/rmscalc.f @@ -155,12 +155,16 @@ c------------------------------------------------------------------------- rminrms=10.0d10 rmsminsing=10d10 nperm=1 +C write (iout,*) "tu2", nres,nsup + noverlap=nres + if (nres.gt.nsup) noverlap=nsup + write (iout,*) "tu3,",noverlap do i=1,symetr nperm=nperm*i enddo do kkk=1,nperm nnsup=0 - do i=1,nres + do i=1,noverlap if (itype(i).ne.ntyp1) then nnsup=nnsup+1 do j=1,3 -- 1.7.9.5