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Adam's cluster & unres corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
energy_p_new_barrier.F
diff --git
a/source/unres/src-HCD-5D/energy_p_new_barrier.F
b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index
3f5429d
..
2c701ca
100644
(file)
--- a/
source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/
source/unres/src-HCD-5D/energy_p_new_barrier.F
@@
-2308,6
+2308,12
@@
C Calculate gradient components.
fac=rij*fac-2*expon*rrij*e_augm
fac=fac+(evdwij+e_augm)*sssgrad/sss*rij
C Calculate the radial part of the gradient
fac=rij*fac-2*expon*rrij*e_augm
fac=fac+(evdwij+e_augm)*sssgrad/sss*rij
C Calculate the radial part of the gradient
+ gg_lipi(3)=eps1*(eps2rt*eps2rt)
+ & *(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
+ & (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
+ & +faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
+ gg_lipj(3)=ssgradlipj*gg_lipi(3)
+ gg_lipi(3)=gg_lipi(3)*ssgradlipi
gg(1)=xj*fac
gg(2)=yj*fac
gg(3)=zj*fac
gg(1)=xj*fac
gg(2)=yj*fac
gg(3)=zj*fac