nano part 3

diff --git a/source/unres/src_MD-M/COMMON.INTERACT b/source/unres/src_MD-M/COMMON.INTERACT
index be18ffe..f94a51b 100644 (file)
--- a/source/unres/src_MD-M/COMMON.INTERACT
+++ b/source/unres/src_MD-M/COMMON.INTERACT
@@ -1,6 +1,6 @@
       double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6,
      &aa_lip,bb_lip,aa_aq,bb_aq,sc_aa_tube_par,sc_bb_tube_par,
-     & pep_aa_tube,pep_bb_tube
+     & pep_aa_tube,pep_bb_tube,dcavtub,acavtub,bcavtub,ccavtub
       double precision wdti,wdti2,wdti4,wdti8,
      &                 wdtii,wdtii2,wdtii4,wdtii8 
       common /nosehoover_dt/
@@ -15,7 +15,8 @@
       common /interact/aa_aq(ntyp,ntyp),bb_aq(ntyp,ntyp),
      & aa_lip(ntyp,ntyp),bb_lip(ntyp,ntyp),
      & sc_aa_tube_par(ntyp),sc_bb_tube_par(ntyp),
-     & pep_aa_tube,pep_bb_tube,
+     & pep_aa_tube,pep_bb_tube,acavtub(ntyp),dcavtub(ntyp),
+     & bcavtub(ntyp),ccavtub(ntyp),
      & augm(ntyp,ntyp),
      & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
      & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),

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 e6275dd..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
@@ -12668,11 +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