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Adam's cluster wham update
[unres.git]
/
source
/
cluster
/
wham
/
src-HCD
/
ssMD.F
diff --git
a/source/cluster/wham/src-HCD/ssMD.F
b/source/cluster/wham/src-HCD/ssMD.F
index
9b2908f
..
a62f7be
100644
(file)
--- a/
source/cluster/wham/src-HCD/ssMD.F
+++ b/
source/cluster/wham/src-HCD/ssMD.F
@@
-496,8
+496,8
@@
cgrad enddo
cgrad enddo
do l=1,3
cgrad enddo
do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(k)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(k)
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(l)
enddo
return
enddo
return
@@
-571,7
+571,7
@@
c Local variables
logical found
integer i_newnss(1024),displ(0:1024)
integer g_newihpb(maxdim_cont),g_newjhpb(maxdim_cont),g_newnss
logical found
integer i_newnss(1024),displ(0:1024)
integer g_newihpb(maxdim_cont),g_newjhpb(maxdim_cont),g_newnss
-
+ nfgtasks=1
allnss=0
do i=1,ns-1
do j=i+1,ns
allnss=0
do i=1,ns-1
do j=i+1,ns