cluster_wham

diff --git a/source/cluster/wham/src-HCD/energy_p_new.F b/source/cluster/wham/src-HCD/energy_p_new.F
index e969ea3..6286514 100644 (file)
--- a/source/cluster/wham/src-HCD/energy_p_new.F
+++ b/source/cluster/wham/src-HCD/energy_p_new.F
@@ -2439,12 +2439,12 @@ C          fac_shield(j)=0.6
           el1=el1*fac_shield(i)**2*fac_shield(j)**2
           el2=el2*fac_shield(i)**2*fac_shield(j)**2
           eesij=(el1+el2)
-          ees=ees+eesij*faclipij2
+          ees=ees+eesij*sss*faclipij2
           else
           fac_shield(i)=1.0
           fac_shield(j)=1.0
           eesij=(el1+el2)
-          ees=ees+eesij*faclipij2
+          ees=ees+eesij*sss*faclipij2
           endif
           evdw1=evdw1+evdwij*sss*faclipij2
 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')

diff --git a/source/cluster/wham/src-HCD/read_coords.F b/source/cluster/wham/src-HCD/read_coords.F
index 20abce5..09af6e6 100644 (file)
--- a/source/cluster/wham/src-HCD/read_coords.F
+++ b/source/cluster/wham/src-HCD/read_coords.F
@@ -221,11 +221,11 @@ c          call flush(iout)
               do k=1,nss
                 call xdrfint(ixdrf, idssb(k), iret)
                 call xdrfint(ixdrf, jdssb(k), iret)
-                ihpb(k)=iss(idssb(k)-nres)+nres
-                jhpb(k)=iss(jdssb(k)-nres)+nres 
+                ihpb(k)=iss(idssb(k))+nres
+                jhpb(k)=iss(jdssb(k))+nres 
 #ifdef DEBUG
-                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
-     &            jdssb(k)-nres,ihpb(k),jhpb(k)
+                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k),
+     &            jdssb(k),ihpb(k),jhpb(k)
 #endif
               enddo
             else
@@ -262,11 +262,11 @@ c            write (iout,*) "nss",nss
               do k=1,nss
                 call xdrfint(ixdrf, idssb(k), iret)
                 call xdrfint(ixdrf, jdssb(k), iret)
-                ihpb(k)=iss(idssb(k)-nres)+nres
-                jhpb(k)=iss(jdssb(k)-nres)+nres 
+                ihpb(k)=iss(idssb(k))+nres
+                jhpb(k)=iss(jdssb(k))+nres 
 #ifdef DEBUG
-                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
-     &            jdssb(k)-nres,ihpb(k),jhpb(k)
+                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k),
+     &            jdssb(k),ihpb(k),jhpb(k)
 #endif
               enddo
             else