zmiana do DiL

diff --git a/PARAM/pot_tor_G631_DIL.parm b/PARAM/pot_tor_G631_DIL.parm
new file mode 100644 (file)
index 0000000..e17ff96
--- /dev/null
+++ b/PARAM/pot_tor_G631_DIL.parm
@@ -0,0 +1,212 @@
+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
+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 ** Gly-Gly-reg
+     1                    5.82776E-02       8.29421E-03
+     2                    1.17968E-02      -6.32277E-03
+     3                    3.64005E-01       1.64751E-02
+     4                   -1.43911E-01       5.05281E-04
+     5                   -5.30277E-02      -7.79971E-04
+     6                    1.94629E-02       2.41670E-03
+6 0 ** Gly-L-Ala-reg
+     1                    5.77599E-02      -2.82304E-01
+     2                   -2.09639E-02       4.90595E-02
+     3                    2.50483E-01       6.50655E-02
+     4                   -1.48647E-01       1.30048E-01
+     5                   -5.22649E-03      -1.28325E-03
+     6                    6.35252E-03       5.08303E-03
+6 0 ** Gly-L-Pro-reg
+     1                   -1.01829E+00       1.21991E+00
+     2                   -4.01792E-03      -8.94259E-03
+     3                    1.87908E-02       5.17077E-03
+     4                   -5.12543E-02       2.52599E-02
+     5                    1.49226E-02      -4.89988E-02
+     6                    1.82458E-02       2.04167E-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 ** L-Ala-Gly-reg
+     1                   -9.76097E-03       1.88109E-01
+     2                   -1.36284E-01       9.92319E-02
+     3                    3.47693E-01      -1.60254E-02
+     4                   -8.42223E-02      -1.02985E-01
+     5                    3.92826E-02      -5.47651E-02
+     6                   -3.83473E-02      -1.30001E-02
+6 0 ** L-Ala-L-Ala-reg
+     1                    9.50994E-01       6.90587E-02
+     2                    1.58320E-01       1.90589E-02
+     3                    2.46886E-01       7.70903E-02
+     4                   -1.29593E-01      -1.47222E-02
+     5                   -8.62477E-03      -9.61802E-03
+     6                   -1.25931E-02      -2.91656E-03
+6 0 ** L-Ala-L-Pro-reg
+     1                    2.58989E+00       3.26816E+00
+     2                    6.06044E-01      -1.39461E-01
+     3                    8.98937E-01      -4.87358E-01
+     4                    3.52383E-01      -4.97235E-02
+     5                   -1.10668E-01      -2.92203E-01
+     6                    9.38381E-02      -2.66500E-01
+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
+6 0 ** L-Pro-Gly-reg
+     1                    1.35119E-01       2.20125E-01
+     2                   -8.73225E-02       2.41431E-01
+     3                    2.39583E-01      -2.67706E-02
+     4                   -3.16666E-03      -3.10330E-02
+     5                    1.70093E-02       4.40414E-02
+     6                    2.96664E-02      -3.12498E-02
+6 0 ** L-Pro-L-Ala-reg
+     1                    1.16715E+00      -4.62972E-01
+     2                    1.24597E-02      -9.78932E-02
+     3                    2.45124E-01       7.06736E-02
+     4                    1.39492E-01      -8.17669E-02
+     5                    1.79985E-02      -5.08437E-02
+     6                    1.77828E-02      -5.16668E-03
+6 0 ** L-Pro-L-Pro-reg
+     1                    4.18257E+00       2.68786E+00
+     2                    2.08368E+00       5.31464E-01
+     3                    8.87399E-01       1.16362E+00
+     4                    5.86771E-01       7.55998E-01
+     5                    2.05355E-01       6.41354E-01
+     6                    1.89130E-02       3.44351E-01
+6 0 ** Gly-D-Pro-pir
+     1                   -9.88019E-01      -1.24293E+00
+     2                    1.06829E-03       1.15125E-02
+     3                    1.51330E-02      -1.27370E-02
+     4                   -5.26614E-02      -1.97750E-02
+     5                    1.90733E-02       4.80206E-02
+     6                    1.23388E-02      -2.84168E-02
+6 0 ** Gly-D-Ala-pir
+     1                   -1.19355E-01       3.21472E-01
+     2                   -3.40228E-02      -1.22702E-02
+     3                   -5.22500E-02      -4.87023E-02
+     4                   -4.89546E-02      -9.95207E-02
+     5                   -1.26543E-02      -3.90280E-03
+     6                    8.00385E-03      -7.66649E-03
+6 0 ** Gly-Gly-pir
+     1                   -2.72873E-01       1.92514E-02
+     2                    1.59482E-02      -1.54377E-03
+     3                    5.12966E-02       5.44649E-04
+     4                   -1.43233E-02       7.93858E-04
+     5                   -7.68502E-03       2.96807E-04
+     6                    4.13498E-03      -2.50017E-04
+6 0 ** Gly-L-Ala-pir
+     1                   -1.62300E-01      -3.00444E-01
+     2                   -3.27052E-02       1.25090E-02
+     3                   -5.16865E-02       4.65583E-02
+     4                   -4.21919E-02       1.01036E-01
+     5                   -1.25003E-02       1.63615E-03
+     6                    8.47480E-03       7.49981E-03
+6 0 ** Gly-L-Pro-pir
+     1                   -9.84436E-01       1.24474E+00
+     2                   -5.89634E-03      -9.85506E-03
+     3                    1.96052E-02       4.36965E-03
+     4                   -4.77928E-02       2.99507E-02
+     5                    5.92052E-03      -4.98289E-02
+     6                    2.29989E-02       1.65834E-02
+6 0 ** L-Ala-D-Pro-pir
+     1                   -3.75503E+00       1.67380E+00
+     2                   -4.25199E-01      -1.88312E-01
+     3                    2.04193E-01      -8.44985E-01
+     4                    1.54369E-01       3.25624E-01
+     5                    1.35303E-01       7.96724E-02
+     6                   -2.05630E-01      -8.90834E-02
+6 0 ** L-Ala-D-Ala-pir
+     1                   -1.09092E+00      -2.51392E-01
+     2                    9.04271E-02       1.42502E-01
+     3                   -4.22013E-02      -3.69531E-02
+     4                    8.48879E-02      -1.03202E-01
+     5                   -2.11960E-02       1.97613E-03
+     6                    2.39711E-02      -6.83329E-03
+6 0 ** L-Ala-Gly-pir
+     1                   -2.08211E-01      -7.62821E-01
+     2                   -1.01123E-01       3.10682E-02
+     3                    7.14650E-02       1.80649E-02
+     4                   -8.01895E-04      -3.54351E-02
+     5                    3.05095E-04      -1.70834E-02
+     6                   -5.67702E-03      -2.50185E-04
+6 0 ** L-Ala-L-Ala-pir
+     1                    8.87244E-01      -6.38717E-01
+     2                    1.42558E-01      -3.62356E-02
+     3                   -4.35686E-02       6.24873E-02
+     4                   -1.44298E-01       6.97149E-02
+     5                   -2.79019E-02       2.25419E-02
+     6                   -6.79818E-03       1.90833E-02
+6 0 ** L-Ala-L-Pro-pir
+     1                    2.69694E+00       3.15289E+00
+     2                    6.21240E-01      -1.25854E-01
+     3                    8.05212E-01      -5.51040E-01
+     4                    3.58705E-01      -1.25213E-01
+     5                   -1.26829E-01      -2.38332E-01
+     6                    1.44938E-02      -2.65417E-01
+6 0 ** L-Pro-D-Pro-pir
+     1                   -3.36624E+00      -3.05377E+00
+     2                   -1.25072E+00       1.08327E+00
+     3                    1.13263E+00      -2.74805E-01
+     4                   -3.43766E-01      -5.48177E-01
+     5                   -1.29748E-01       4.77420E-01
+     6                    2.21219E-01      -1.85239E-01
+6 0 ** L-Pro-D-Ala-pir
+     1                   -2.38982E+00       7.41152E-01
+     2                    5.43079E-01      -6.49673E-01
+     3                   -1.73766E-02       2.69034E-01
+     4                   -4.40563E-02      -8.43637E-02
+     5                    4.46222E-02       1.72590E-02
+     6                   -1.90972E-02       6.25085E-03
+6 0 ** L-Pro-Gly-pir
+     1                   -6.26939E-01      -8.78194E-01
+     2                   -6.42376E-02       2.04796E-01
+     3                    1.14011E-01      -2.86647E-02
+     4                   -5.64764E-02      -4.48897E-02
+     5                    6.57227E-03       4.07107E-02
+     6                    1.54402E-02      -1.70000E-02
+6 0 ** L-Pro-L-Ala-pir
+     1                    1.23984E+00      -2.13462E+00
+     2                   -3.76464E-01      -7.10454E-01
+     3                   -2.55890E-01       3.00065E-02
+     4                   -3.83607E-02       7.23851E-02
+     5                    3.77551E-02       2.35303E-02
+     6                    1.40983E-02      -1.62500E-02
+6 0 ** L-Pro-L-Pro-pir
+     1                    3.81625E+00       2.40868E+00
+     2                    1.73689E+00       1.25513E-01
+     3                    7.67722E-01       6.96303E-01
+     4                    5.64661E-01       2.80053E-01
+     5                    3.44489E-01       2.10649E-01
+     6                    2.07140E-01       1.29593E-02

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
index e2d91f5..b08f482 100755 (executable)
Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and b/bin/wham/wham_multparm-ham_rep-oldparm differ

diff --git a/source/unres/src_MD/COMMON.TORSION b/source/unres/src_MD/COMMON.TORSION
index 5f407ec..2ceb636 100644 (file)
--- a/source/unres/src_MD/COMMON.TORSION
+++ b/source/unres/src_MD/COMMON.TORSION
@@ -1,9 +1,9 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor),
-     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor),
-     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor),
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
      &    vlor1(maxlor,maxtor,maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
      &    itortyp(-ntyp:ntyp),ntortyp,

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 4ee1ccc..c5dc2ce 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 331
+C 2 5 336
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 331'
-      write(iout,*)'compiled Thu Jul  5 02:24:59 2012'
+      write(iout,*)'Version 2.5 build 336'
+      write(iout,*)'compiled Thu Jul  5 08:53:57 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 3917245..87555f9 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5773,12 +5773,17 @@ c     lprn=.true.
       etors_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
+        if (iabs(itype(i)).eq.20) then
+        iblock=2
+        else
+        iblock=1
+        endif
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1)
-          v1ij=v1(j,itori,itori1)
-          v2ij=v2(j,itori,itori1)
+        do j=1,nterm(itori,itori1,iblock)
+          v1ij=v1(j,itori,itori1,iblock)
+          v2ij=v2(j,itori,itori1,iblock)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -5793,7 +5798,7 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1)
+        do j=1,nlor(itori,itori1,iblock)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
@@ -5806,13 +5811,14 @@ C
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1)
+        etors=etors-v0(itori,itori1,iblock)
           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
-     &         'etor',i,etors_ii-v0(itori,itori1)
+     &         'etor',i,etors_ii-v0(itori,itori1,iblock)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+     &  (v1(j,itori,itori1,iblock),j=1,6),
+     &  (v2(j,itori,itori1,iblock),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
       enddo

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 8117e2b..8880628 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -193,12 +193,14 @@ c      call memmon_print_usage()
       dsc(ntyp1)=0.0D0
       do i=1,maxtor
        itortyp(i)=0
+       do iblock=1,2
        do j=1,maxtor
          do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
+           v1(k,j,i,iblock)=0.0D0
+           v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
+        enddo
       enddo
       do i=1,maxres
        itype(i)=0

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 654c305..2e953a2 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -470,9 +470,9 @@ C
       do i=-ntyp,-1
        itortyp(i)=-itortyp(-i)
       enddo
-c      write (iout,*) 'ntortyp',ntortyp
+      write (iout,*) 'ntortyp',ntortyp
       do i=0,ntortyp-1
-       do j=-ntortyp,ntortyp
+       do j=-ntortyp+1,ntortyp-1
          read (itorp,*,end=113,err=113) nterm(i,j,iblock),
      &          nlor(i,j,iblock)
           nterm(-i,-j,iblock)=nterm(i,j,iblock)
@@ -484,8 +484,9 @@ c      write (iout,*) 'ntortyp',ntortyp
      &      v2(k,i,j,iblock) 
             v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
             v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
-            v0ij=v0ij+si*v1(k,i,j)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
+         write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock)
           enddo
          do k=1,nlor(i,j,iblock)
             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
@@ -504,11 +505,12 @@ c      write (iout,*) 'ntortyp',ntortyp
          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+             write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
+            do k=1,nlor(i,j,iblock)
              write (iout,'(3(1pe15.5))') 
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo

diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f
index 421ebdb..c7ff9f1 100644 (file)
--- a/source/wham/src/cinfo.f
+++ b/source/wham/src/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 572
+C 0 0 573
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 572'
-      write(iout,*)'compiled Thu Jul  5 03:36:27 2012'
+      write(iout,*)'Version 0.0 build 573'
+      write(iout,*)'compiled Fri Jul  6 01:58:30 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index c431153..db671ff 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -195,6 +195,7 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
               errmsg_count=errmsg_count+1
+              call enerprint(energia(0),fT)
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
               if (einicheck.gt.1) then