correction of gamsc

[unres4.git] / source / unres / MD.f90

diff --git a/source/unres/MD.f90 b/source/unres/MD.f90
index 848702b..82ecbe8 100644 (file)
--- a/source/unres/MD.f90
+++ b/source/unres/MD.f90
@@ -694,8 +694,8 @@
          mnum=molnum(i)
         iti=iabs(itype(i,mnum))
 !        if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
-         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
-          .and.(mnum.ne.5)) then
+         if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
+          .or.(mnum.eq.5)) then
           do j=1,3
             v(j)=incr(j)
          enddo   
@@ -2913,8 +2913,8 @@
          mnum=molnum(i)
         iti=iabs(itype(i,mnum))
 !        if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
-         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
-          .and.(mnum.ne.5)) then
+         if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
+          .or.(mnum.eq.5)) then
           j=ii+3
         else
           j=ii+6
@@ -2984,8 +2984,8 @@
       do i=nnt,nct
 !        if (itype(i,1).eq.10) then
          mnum=molnum(i)
-         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
-          .and.(mnum.ne.5))
+         if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
+          .or.(mnum.eq.5))
           do j=1,3
             d_t(j,i)=d_t(j,i+1)-d_t(j,i)
           enddo
@@ -5097,7 +5097,7 @@
 !  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
-      do j=1,5
+      do j=1,2
       gamsc(ntyp1_molec(j),j)=1.0d0
       enddo
       do i=nnt,nct