adding in cmake UNRES_MD_FF = 4P for src_MD and src_MD-M

[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 4dd6b0a..64203a2 100644 (file)
--- 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
@@ -609,7 +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
@@ -704,8 +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)