Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / REMD.F90

diff --git a/source/unres/REMD.F90 b/source/unres/REMD.F90
index 03147da..699631c 100644 (file)
--- a/source/unres/REMD.F90
+++ b/source/unres/REMD.F90
@@ -357,9 +357,11 @@
          nind=2
        endif     
        do i=nnt+1,nct-1
+        mnum=molnum(i)
 !         if (iabs(itype(i,1)).eq.ntyp1) cycle
          DM(ind)=2*ip4+mp/2
-         if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
+        if (iabs(itype(i,1)).eq.10 .or. &
+          iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
            if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
            ind=ind+1
          else
@@ -426,8 +428,10 @@
        endif     
        do i=nnt+1,nct-1
 !         if (iabs(itype(i,1)).eq.ntyp1) cycle
+         mnum=molnum(i)
          DM(ind)=2*ip4+mp(1)/2
-         if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
+       if (iabs(itype(i,1)).eq.10 .or. &
+          iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
            if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
            ind=ind+1
          else
@@ -623,11 +627,11 @@
         ii = ind+m
         mnum=molnum(i)
         iti=itype(i,mnum)
-        if (mnum.eq.5) then
-        mscab=0.0
-        else
+!        if (mnum.eq.5) then
+!        mscab=0.0
+!        else
         mscab=msc(iabs(iti),mnum)
-        endif
+!        endif
         massvec(ii)=mscab
 
         if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then