X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=3e9a516baa8dd6ae30f199957200b266c99cdc33;hb=bf8b3ab324569ca7ae7bb9045ad9358f6826a150;hp=3296e4586ca4a7fd07e2072f8bdd2a37c9263357;hpb=b9025a366733ac0290debbd52ede3527d29c9ed5;p=unres.git

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 3296e45..3e9a516 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -73,6 +73,7 @@ c
 #else
       read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
       do i=1,ntyp
+      print *,i
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
         dsc(i) = vbldsc0(1,i)
@@ -924,8 +925,8 @@ c        b1(2,i)=0.0d0
         B1tilde(2,i) =-b(5)
         B1tilde(1,-i) =-b(3)
         B1tilde(2,-i) =b(5)
-c        b1tilde(1,i)=0.0d0
-c        b1tilde(2,i)=0.0d0
+        b1tilde(1,i)=0.0d0
+        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)
         B2(2,i)  = b(4)
         B2(1,-i)  =b(2)
@@ -1256,7 +1257,7 @@ c      lprint=.false.
 C
 C Define the constants of the disulfide bridge
 C
-      ebr=-12.00D0
+C      ebr=-12.00D0
 c
 c Old arbitrary potential - commented out.
 c
@@ -1267,13 +1268,13 @@ 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 +1282,14 @@ 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