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wham idssb(j)+nres
[unres.git]
/
source
/
wham
/
src-HCD-5D
/
energy_p_new.F
diff --git
a/source/wham/src-HCD-5D/energy_p_new.F
b/source/wham/src-HCD-5D/energy_p_new.F
index
3a83918
..
6e1c491
100644
(file)
--- a/
source/wham/src-HCD-5D/energy_p_new.F
+++ b/
source/wham/src-HCD-5D/energy_p_new.F
@@
-2459,12
+2459,12
@@
C fac_shield(j)=0.6
el1=el1*fac_shield(i)**2*fac_shield(j)**2
el2=el2*fac_shield(i)**2*fac_shield(j)**2
eesij=(el1+el2)
el1=el1*fac_shield(i)**2*fac_shield(j)**2
el2=el2*fac_shield(i)**2*fac_shield(j)**2
eesij=(el1+el2)
- ees=ees+eesij*faclipij2
+ ees=ees+eesij*sss*faclipij2
else
fac_shield(i)=1.0
fac_shield(j)=1.0
eesij=(el1+el2)
else
fac_shield(i)=1.0
fac_shield(j)=1.0
eesij=(el1+el2)
- ees=ees+eesij*faclipij2
+ ees=ees+eesij*sss*faclipij2
endif
evdw1=evdw1+evdwij*sss*faclipij2
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
endif
evdw1=evdw1+evdwij*sss*faclipij2
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')