update

[unres.git] / source / unres / src_MD-M-newcorr / parmread.F

diff --git a/source/unres/src_MD-M-newcorr/parmread.F b/source/unres/src_MD-M-newcorr/parmread.F
index 54345a5..59c3e7c 100644 (file)
--- a/source/unres/src_MD-M-newcorr/parmread.F
+++ b/source/unres/src_MD-M-newcorr/parmread.F
@@ -56,7 +56,7 @@ C Assign virtual-bond length
       vblinv2=vblinv*vblinv
 c
 c Read the virtual-bond parameters, masses, and moments of inertia
-c and Stokes' radii of the peptide group and side chains
+c and Stokes radii of the peptide group and side chains
 c
 #ifdef CRYST_BOND
       read (ibond,*) vbldp0,akp,mp,ip,pstok
@@ -352,7 +352,6 @@ C Control printout of the coefficients of virtual-bond-angle potentials
 C
       if (lprint) then
         write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
-        do iblock=1,2
         do i=1,nthetyp+1
           do j=1,nthetyp+1
             do k=1,nthetyp+1
@@ -386,7 +385,6 @@ C
             enddo
           enddo
         enddo
-        enddo ! iblock
       enddo
       call flush(iout)
       endif
@@ -654,7 +652,6 @@ c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
       close (itorp)
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants:'
-        do iblock=1,2
         do i=1,ntortyp
           do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
@@ -670,7 +667,6 @@ c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
             enddo
           enddo
         enddo
-        enddo
       endif
 
 C
@@ -891,8 +887,7 @@ cc maxinter is maximum interaction sites
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
             do k=1,nterm_sccor(i,j)
-      write (iout,'(2(1pe15.5))') (v1sccor(k,l,i,j),v2sccor(k,l,i,j),
-     &   l=1,maxinter)
+      write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
             enddo
             write (iout,*) 'Lorenz constants'
             do k=1,nlor_sccor(i,j)
@@ -917,11 +912,13 @@ C
         read (ifourier,*,end=115,err=115)
         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
 #ifdef NEWCORR
+        write (iout,*) "TUTUTU"
         read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
         read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
         read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
         read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
         read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
+        
 #endif 
         if (lprint) then
         write (iout,*) 'Type',i
@@ -1015,14 +1012,10 @@ c      lprint=.true.
       if (lprint) then
       do i=1,nloctyp
         write (iout,*) 'Type',i
-        write (iout,*) 'BNEW1(1)'
-        write (iout,*) (BNEW1(ii,1,i),ii=1,3)
-        write (iout,*) 'BNEW1(2)'
-        write (iout,*) BNEW1(1,2,i)
-        write (iout,*) 'BNEW2(1)'
-        write (iout,*) (BNEW2(ii,1,i),ii=1,3)
-        write (iout,*) 'BNEW2(2)'
-        write (iout,*) BNEW2(1,2,i)
+        write (iout,*) 'B1'
+        write(iout,*) B1(1,i),B1(2,i)
+        write (iout,*) 'B2'
+        write(iout,*) B2(1,i),B2(2,i)
         write (iout,*) 'CC'
         do j=1,2
           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
@@ -1084,7 +1077,7 @@ C
      & ', exponents are ',expon,2*expon 
       goto (10,20,30,30,40) ipot
 C----------------------- LJ potential ---------------------------------
-   10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
+   10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
      &   (sigma0(i),i=1,ntyp)
       if (lprint) then
        write (iout,'(/a/)') 'Parameters of the LJ potential:'
@@ -1096,7 +1089,7 @@ C----------------------- LJ potential ---------------------------------
       endif
       goto 50
 C----------------------- LJK potential --------------------------------
-   20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
+   20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
       if (lprint) then
        write (iout,'(/a/)') 'Parameters of the LJK potential:'
@@ -1110,12 +1103,12 @@ C----------------------- LJK potential --------------------------------
       goto 50
 C---------------------- GB or BP potential -----------------------------
    30 do i=1,ntyp
-       read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
+       read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
       enddo
-      read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp)
-      read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp)
-      read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp)
-      read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
@@ -1134,7 +1127,7 @@ C For the GB potential convert sigma'**2 into chi'
       endif
       goto 50
 C--------------------- GBV potential -----------------------------------
-   40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
+   40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
       if (lprint) then
@@ -1275,7 +1268,7 @@ c      lprint=.false.
 C
 C Define the constants of the disulfide bridge
 C
-      ebr=-5.50D0
+      ebr=-12.00D0
 c
 c Old arbitrary potential - commented out.
 c