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saxs SCAL_RAD input parameter
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/cluster/wham/src-M/energy_p_new.F
b/source/cluster/wham/src-M/energy_p_new.F
index
340af75
..
55cc7a1
100644
(file)
--- a/
source/cluster/wham/src-M/energy_p_new.F
+++ b/
source/cluster/wham/src-M/energy_p_new.F
@@
-9806,7
+9806,8
@@
c SC SC
enddo ! k
#else
dijCACA=dist(i,j)
enddo ! k
#else
dijCACA=dist(i,j)
- sigma2CACA=0.25d0/(restok(itype(j))**2+restok(itype(i))**2)
+ sigma2CACA=scal_rad**2*0.25d0/
+ & (restok(itype(j))**2+restok(itype(i))**2)
do k=1,nsaxs
dk = distsaxs(k)
expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
do k=1,nsaxs
dk = distsaxs(k)
expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)