X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=7626334e1b3dbf3da2ade95a53d33be1bc6f8b7d;hb=23c53ef4bfe4b994173cbbb61ecb859e829b4d48;hp=154fcf473db22952633ceaf14d5e62ba06cdfa4d;hpb=3e2116f1c3c9f9db1f8f34ea327e064df9345d67;p=unres.git

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 154fcf4..7626334 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -388,13 +388,15 @@ C
       enddo
       call flush(iout)
       endif
-      write (2,*) "Start reading THETA_PDB"
+      write (2,*) "Start reading THETA_PDB",ithep_pdb
       do i=1,ntyp
-        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+c      write (2,*) 'i=',i
+        read (ithep_pdb,*,err=111,end=111)
+     &     a0thet(i),(athet(j,i,1,1),j=1,2),
      &    (bthet(j,i,1,1),j=1,2)
-        read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
-        read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
-        read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+        read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+        read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
         sigc0(i)=sigc0(i)**2
       enddo
       do i=1,ntyp
@@ -539,6 +541,7 @@ C
 C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
+      write (2,*) "Start reading ROTAM_PDB"
       do i=1,ntyp
         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
         if (i.eq.10) then
@@ -577,6 +580,7 @@ C
         endif
       enddo
       close (irotam_pdb)
+      write (2,*) "End reading ROTAM_PDB"
 #endif
       close(irotam)
 
@@ -1061,7 +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:'
@@ -1073,7 +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:'
@@ -1087,12 +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
@@ -1111,7 +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
@@ -1252,7 +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
@@ -1263,13 +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
@@ -1277,14 +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