Warnig Debug ON

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

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 6ea0840..7626334 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -1065,7 +1065,7 @@ C
      & ', exponents are ',expon,2*expon 
       goto (10,20,30,30,40) ipot
 C----------------------- LJ potential ---------------------------------
-   10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+   10 read (isidep,*,end=117,err=117)((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:'
@@ -1077,7 +1077,7 @@ C----------------------- LJ potential ---------------------------------
       endif
       goto 50
 C----------------------- LJK potential --------------------------------
-   20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+   20 read (isidep,*,end=117,err=117)((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:'
@@ -1091,12 +1091,12 @@ C----------------------- LJK potential --------------------------------
       goto 50
 C---------------------- GB or BP potential -----------------------------
    30 do i=1,ntyp
-       read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+       read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
       enddo
-      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)
+      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)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
@@ -1115,7 +1115,7 @@ C For the GB potential convert sigma'**2 into chi'
       endif
       goto 50
 C--------------------- GBV potential -----------------------------------
-   40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+   40 read (isidep,*,end=117,err=117)((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
@@ -1256,7 +1256,7 @@ c      lprint=.false.
 C
 C Define the constants of the disulfide bridge
 C
-      ebr=-5.50D0
+C      ebr=-12.00D0
 c
 c Old arbitrary potential - commented out.
 c
@@ -1267,13 +1267,13 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
 c energy surface of diethyl disulfide.
 c A. Liwo and U. Kozlowska, 11/24/03
 c
-      D0CM = 3.78d0
-      AKCM = 15.1d0
-      AKTH = 11.0d0
-      AKCT = 12.0d0
-      V1SS =-1.08d0
-      V2SS = 7.61d0
-      V3SS = 13.7d0
+C      D0CM = 3.78d0
+C      AKCM = 15.1d0
+C      AKTH = 11.0d0
+C      AKCT = 12.0d0
+C      V1SS =-1.08d0
+C      V2SS = 7.61d0
+C      V3SS = 13.7d0
 c      akcm=0.0d0
 c      akth=0.0d0
 c      akct=0.0d0
@@ -1281,14 +1281,14 @@ c      v1ss=0.0d0
 c      v2ss=0.0d0
 c      v3ss=0.0d0
       
-      if(me.eq.king) then
-      write (iout,'(/a)') "Disulfide bridge parameters:"
-      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
-      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
-      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
-      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
-     &  ' v3ss:',v3ss
-      endif
+C      if(me.eq.king) then
+C      write (iout,'(/a)') "Disulfide bridge parameters:"
+C      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+C      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+C      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+C      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+C     &  ' v3ss:',v3ss
+C      endif
       return
   111 write (iout,*) "Error reading bending energy parameters."
       goto 999