nano part 3

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index a675f1f..d44e78f 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -12512,7 +12512,8 @@ C simple Kihara potential
       include 'COMMON.CONTROL'
       include 'COMMON.SPLITELE'
       include 'COMMON.SBRIDGE'
-      double precision tub_r,vectube(3),enetube(maxres*2)
+      double precision tub_r,vectube(3),enetube(maxres*2),
+     & enecavtube(maxres*2)
       Etube=0.0d0
       do i=itube_start,itube_end
         enetube(i)=0.0d0
@@ -12667,11 +12668,11 @@ C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12)
          if (acavtub(iti).eq.0.0d0) go to 667
          denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
          enecavtube(i)=
-     &   acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+cavtub(iti))
+     &   acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+ccavtub(iti))
      &   /denominator
          faccav=(acavtub(iti)*(1.0+bcavtub(iti)/2.0/sqrt(rdiff))
      &   *denominator-acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)
-     &   +cavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti))
+     &   +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti))
      &   /denominator**2.0d0
          fac=fac+faccav
  667     continue