working energy for shield and lipid wrong gradient

[unres4.git] / source / unres / minim.f90

diff --git a/source/unres/minim.f90 b/source/unres/minim.f90
index d556363..269b904 100644 (file)
--- a/source/unres/minim.f90
+++ b/source/unres/minim.f90
@@ -4986,16 +4986,17 @@
 !---------------------------------------------------------------
             rij_shift=1.0D0/rij_shift 
             fac=rij_shift**expon
-            e1=fac*fac*aa(itypi,itypj)
-            e2=fac*bb(itypi,itypj)
+            e1=fac*fac*aa_aq(itypi,itypj)
+            e2=fac*bb_aq(itypi,itypj)
             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
             eps2der=evdwij*eps3rt
             eps3der=evdwij*eps2rt
             evdwij=evdwij*eps2rt*eps3rt
             evdw=evdw+evdwij
+            if (wliptran.gt.0.0) print *,"WARNING eps_aq used!"
             if (lprn) then
-            sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-            epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+            sigm=dabs(aa_aq(itypi,itypj)/bb_aq(itypi,itypj))**(1.0D0/6.0D0)
+            epsi=bb_aq(itypi,itypj)**2/aa_aq(itypi,itypj)
 !d            write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
 !d              restyp(itypi),i,restyp(itypj),j, &
 !d              epsi,sigm,chi1,chi2,chip1,chip2, &