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wham is prining energies; all "good" changes seems to be revoked improve in rmsd...
[unres.git]
/
source
/
unres
/
src_MD-M
/
intcor.f
diff --git
a/source/unres/src_MD-M/intcor.f
b/source/unres/src_MD-M/intcor.f
index
a3cd5d0
..
9195f8a
100644
(file)
--- a/
source/unres/src_MD-M/intcor.f
+++ b/
source/unres/src_MD-M/intcor.f
@@
-17,7
+17,11
@@
c
z23=c(3,i3)-c(3,i2)
vnorm=dsqrt(x12*x12+y12*y12+z12*z12)
wnorm=dsqrt(x23*x23+y23*y23+z23*z23)
z23=c(3,i3)-c(3,i2)
vnorm=dsqrt(x12*x12+y12*y12+z12*z12)
wnorm=dsqrt(x23*x23+y23*y23+z23*z23)
+ if ((vnorm.eq.0.0).or.(wnorm.eq.0.0)) then
+ scalar=1.0
+ else
scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm)
scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm)
+ endif
alpha=arcos(scalar)
return
end
alpha=arcos(scalar)
return
end