wham

diff --git a/source/wham/src-HCD/cxread.F b/source/wham/src-HCD/cxread.F
index 2cfb938..3f6c70b 100644 (file)
--- a/source/wham/src-HCD/cxread.F
+++ b/source/wham/src-HCD/cxread.F
@@ -69,8 +69,6 @@ c      call flush(iout)
            if (dyn_ss) then
             call xdrfint(ixdrf, idssb(j), iret)
             call xdrfint(ixdrf, jdssb(j), iret)
-        idssb(j)=idssb(j)-nres
-        jdssb(j)=jdssb(j)-nres
            else
             call xdrfint_(ixdrf, ihpb(j), iret)
             call xdrfint_(ixdrf, jhpb(j), iret)

diff --git a/source/wham/src-HCD/enecalc1.F b/source/wham/src-HCD/enecalc1.F
index 2edf349..b369fbd 100644 (file)
--- a/source/wham/src-HCD/enecalc1.F
+++ b/source/wham/src-HCD/enecalc1.F
@@ -727,8 +727,8 @@ c      call flush(iout)
       call xdrfint_(ixdrf, nss, iret)
       do j=1,nss
            if (dyn_ss) then
-            call xdrfint(ixdrf, idssb(j)+nres, iret)
-            call xdrfint(ixdrf, jdssb(j)+nres, iret)
+            call xdrfint(ixdrf, idssb(j), iret)
+            call xdrfint(ixdrf, jdssb(j), iret)
            else
             call xdrfint_(ixdrf, ihpb(j), iret)
             call xdrfint_(ixdrf, jhpb(j), iret)

diff --git a/source/wham/src-HCD/energy_p_new.F b/source/wham/src-HCD/energy_p_new.F
index 3a83918..6e1c491 100644 (file)
--- a/source/wham/src-HCD/energy_p_new.F
+++ b/source/wham/src-HCD/energy_p_new.F
@@ -2459,12 +2459,12 @@ 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)/)')