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Merge branch 'multichain' of mmka:unres into multichain
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
752f02e
..
cede380
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-1978,7
+1978,7
@@
C End diagnostics
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj_safe=xj
yj_safe=yj
zj_safe=zj
@@
-1989,7
+1989,7
@@
C End diagnostics
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
@@
-2009,7
+2009,6
@@
C End diagnostics
yj=yj_safe-ymedi
zj=zj_safe-zmedi
endif
yj=yj_safe-ymedi
zj=zj_safe-zmedi
endif
-
rij=xj*xj+yj*yj+zj*zj
sss=sscale(sqrt(rij))
sssgrad=sscagrad(sqrt(rij))
rij=xj*xj+yj*yj+zj*zj
sss=sscale(sqrt(rij))
sssgrad=sscagrad(sqrt(rij))