adding ebend_nucl to UCGM+some further reading

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

diff --git a/source/unres/REMD.f90 b/source/unres/REMD.f90
index 6a558a4..8a049a7 100644 (file)
--- a/source/unres/REMD.f90
+++ b/source/unres/REMD.f90
@@ -502,8 +502,8 @@
       do i=nnt,nct-1
         ind=ind+1
         ind1=ind1+1
-        coeff=0.25d0*IP
-        massvec(ind1)=mp
+        coeff=0.25d0*IP(1)
+        massvec(ind1)=mp(1)
         Gmat(ind,ind)=coeff
         A(ind1,ind)=0.5d0
       enddo
@@ -520,17 +520,17 @@
       m1=nct-nnt+1
       ind=0
       ind1=0
-      msc(ntyp1)=1.0d0
+      msc(ntyp1,1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
         iti=itype(i,1)
-        massvec(ii)=msc(iabs(iti))
+        massvec(ii)=msc(iabs(iti),1)
         if (iti.ne.10 .and. iti.ne.ntyp1) then
           ind1=ind1+1
           ii1= ind1+m1
           A(ii,ii1)=1.0d0
-          Gmat(ii1,ii1)=ISC(iabs(iti))
+          Gmat(ii1,ii1)=ISC(iabs(iti),1)
         endif
       enddo
 !  Off-diagonal elements of the dX part of A