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intoduction of quartic restrains in multichain, bugfix in single chain
[unres.git]
/
source
/
unres
/
src_MD-M
/
gnmr1.f
diff --git
a/source/unres/src_MD-M/gnmr1.f
b/source/unres/src_MD-M/gnmr1.f
index
f44e404
..
8bfc43a
100644
(file)
--- a/
source/unres/src_MD-M/gnmr1.f
+++ b/
source/unres/src_MD-M/gnmr1.f
@@
-61,10
+61,10
@@
c------------------------------------------------------------------------------
double precision wykl /4.0d0/
if (y.lt.ymin) then
rlornmr1prim=-(ymin-y)**(wykl-1)*sigma**wykl*wykl/
double precision wykl /4.0d0/
if (y.lt.ymin) then
rlornmr1prim=-(ymin-y)**(wykl-1)*sigma**wykl*wykl/
- & ((ymin-y)**wykl+sigma**wykl)
+ & ((ymin-y)**wykl+sigma**wykl)**2
else if (y.gt.ymax) then
rlornmr1prim=(y-ymax)**(wykl-1)*sigma**wykl*wykl/
else if (y.gt.ymax) then
rlornmr1prim=(y-ymax)**(wykl-1)*sigma**wykl*wykl/
- & ((y-ymax)**wykl+sigma**wykl)
+ & ((y-ymax)**wykl+sigma**wykl)**2
else
rlornmr1prim=0.0d0
endif
else
rlornmr1prim=0.0d0
endif