--- /dev/null
+ 3 # Number of local interaction types
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--- /dev/null
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--- /dev/null
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--- /dev/null
+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
--- /dev/null
+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 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
--- /dev/null
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+-1.06693E-01
+
call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
c write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
c print *,ecorr,ecorr5,ecorr6,eturn6
+ else
+ ecorr=0.0d0
+ 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)
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
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)
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
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
& 'Number of residues to be superposed:',nsup,
& ' (from residue',nstart_sup,' to residue',
& nend_sup,').'
+ nres=nres0
nnt=nnt_old
nct=nct_old
return
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