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adam's update
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
elecont.f
diff --git
a/source/unres/src-HCD-5D/elecont.f
b/source/unres/src-HCD-5D/elecont.f
index
73325f2
..
f43b037
100644
(file)
--- a/
source/unres/src-HCD-5D/elecont.f
+++ b/
source/unres/src-HCD-5D/elecont.f
@@
-82,6
+82,8
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ write (iout,*) "i",i,xi,yi,zi," j",j,xj,yj,xj,"dist",
+ & dsqrt(dist_init)
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj_safe=xj
yj_safe=yj
zj_safe=zj
@@
-141,6
+143,7
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
endif
ees=ees+eesij
evdw=evdw+evdwij*sss
endif
ees=ees+eesij
evdw=evdw+evdwij*sss
+ write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij
4 continue
1 continue
if (lprint) then
4 continue
1 continue
if (lprint) then
@@
-251,7
+254,7
@@
c--------------------------------------------
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.CONTROL'