bugfix w whamie w parmreadzie

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 e435753..97986d2 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2938,7 +2938,9 @@ cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
 
           if (energy_dec) then 
-              write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+              write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+     &'evdw1',i,j,evdwij
+     &,iteli,itelj,aaa,evdw1
               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
           endif
 

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 61b17cc..44998e3 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -940,8 +940,10 @@ C
         bpp (i,j)=-2.0D0*epp(i,j)*rri
         ael6(i,j)=elpp6(i,j)*4.2D0**6
         ael3(i,j)=elpp3(i,j)*4.2D0**3
+c        lprint=.true.
         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
      &                    ael6(i,j),ael3(i,j)
+c        lprint=.false.
         enddo
       enddo
 C
@@ -1140,7 +1142,7 @@ C
         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
       enddo
-      lprint=.true.
+c      lprint=.true.
       if (lprint) then
         write (iout,*) "Parameters of SC-p interactions:"
         do i=1,ntyp
@@ -1148,7 +1150,7 @@ C
      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
         enddo
       endif
-      lprint=.false.
+c      lprint=.false.
 #endif
 C
 C Define the constants of the disulfide bridge

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index b266ab4..00ed59c 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -1916,6 +1916,11 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
           ees=ees+eesij
           evdw1=evdw1+evdwij
+c             write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+c     &'evdw1',i,j,evdwij
+c     &,iteli,itelj,aaa,evdw1
+
+              write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
@@ -2835,9 +2840,9 @@ C Uncomment following three lines for Ca-p interactions
             evdw2_14=evdw2_14+e1+e2
           endif
           evdwij=e1+e2
-          write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
-     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
-     &       bad(itypj,iteli)
+c          write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+c     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+c     &       bad(itypj,iteli)
           evdw2=evdw2+evdwij
           if (calc_grad) then
 C

diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F
index 48ce189..3e09be5 100644 (file)
--- a/source/wham/src-M/molread_zs.F
+++ b/source/wham/src-M/molread_zs.F
@@ -67,6 +67,10 @@ C Convert sequence to numeric code
           itel(i)=2
         endif
       enddo
+       write (iout,*) "ITEL"
+       do i=1,nres-1
+         write (iout,*) i,itype(i),itel(i)
+       enddo
       call read_bridge
 
       if (with_dihed_constr) then

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index cac4bd6..80ae41d 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -982,8 +982,10 @@ C
         bpp (i,j)=-2.0D0*epp(i,j)*rri
         ael6(i,j)=elpp6(i,j)*4.2D0**6
         ael3(i,j)=elpp3(i,j)*4.2D0**3
+        lprint=.true.
         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
      &                    ael6(i,j),ael3(i,j)
+         lprint=.false.
         enddo
       enddo
 C
@@ -1034,7 +1036,7 @@ C---------------------- GB or BP potential -----------------------------
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
-         chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
+         chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
         enddo
       endif
       if (lprint) then