X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=64203a2d5b30423f61852e3e7bb91743cf49a369;hb=011527c812bc7565286683042533a07bc550e130;hp=91b317ce44ba89d6b1878a85941e09d8004acf12;hpb=29a093f001749a47ac4054191a494bdc35178a39;p=unres.git

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 91b317c..64203a2 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -397,6 +397,7 @@ C Read torsional parameters
 C
       read (itorp,*,end=113,err=113) ntortyp
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+      itortyp(ntyp1)=ntortyp+1
 c      write (iout,*) 'ntortyp',ntortyp
       do i=1,ntortyp
 	do j=1,ntortyp
@@ -522,6 +523,9 @@ cc maxinter is maximum interaction sites
           read (isccor,*,end=119,err=119)
      &nterm_sccor(i,j),nlor_sccor(i,j)
           v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
           si=-1.0d0
           nterm_sccor(-i,j)=nterm_sccor(i,j)
           nterm_sccor(-i,-j)=nterm_sccor(i,j)
@@ -562,6 +566,9 @@ cc maxinter is maximum interaction sites
                endif
             endif
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
           do k=1,nlor_sccor(i,j)
@@ -570,7 +577,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3         
         enddo
       enddo
       enddo
@@ -600,7 +610,7 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
         enddo
       enddo
       enddo
@@ -695,8 +705,9 @@ c        ee(2,1,i)=0.0d0
 c        ee(1,2,i)=0.0d0
 c        ee(2,1,i)=ee(1,2,i)
       enddo
+C      write(iout,*) "parm", B1(1,nloctyp+1),B1(2,nloctyp+1)
       if (lprint) then
-      do i=1,nloctyp
+      do i=1,nloctyp+1
         write (iout,*) 'Type',i
         write (iout,*) 'B1'
         write(iout,*) B1(1,i),B1(2,i)