& 6.0d0*pep_bb_tube)/rdiff6/rdiff
C write(iout,'(a5,i4,f12.1,3f12.5)') "TU13",i,rdiff6,enetube(i),
C &rdiff,fac
-
+ if (acavtubpep.eq.0.0d0) then
+C go to 667
+ enecavtube(i)=0.0
+ faccav=0.0
+ else
+ denominator=(1.0+dcavtubpep*rdiff6*rdiff6)
+ enecavtube(i)=
+ & (bcavtubpep*rdiff+acavtubpep*sqrt(rdiff)+ccavtubpep)
+ & /denominator
+ enecavtube(i)=0.0
+ faccav=((bcavtubpep*1.0d0+acavtubpep/2.0d0/sqrt(rdiff))
+ & *denominator-(bcavtubpep*rdiff+acavtubpep*sqrt(rdiff)
+ & +ccavtubpep)*rdiff6**2.0d0/rdiff*dcavtubpep*12.0d0)
+ & /denominator**2.0d0
+C faccav=0.0
+C fac=fac+faccav
+C 667 continue
+ endif
+C print *,"TUT",i,iti,rdiff,rdiff6,acavtubpep,denominator,
+C & enecavtube(i),faccav
+C print *,"licz=",
+C & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+CX print *,"finene=",enetube(i+nres)+enecavtube(i)
+
C now direction of gg_tube vector
do j=1,3
gg_tube(j,i-1)=gg_tube(j,i-1)+vectube(j)*fac/2.0d0
C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12)
if (acavtub(iti).eq.0.0d0) then
C go to 667
- enecavtube(i)=0.0
+ enecavtube(i+nres)=0.0
faccav=0.0
else
denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
- enecavtube(i)=
+ enecavtube(i+nres)=
& (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
& /denominator
C enecavtube(i)=0.0
fac=fac+faccav
C 667 continue
endif
- print *,"TUT",i,iti,rdiff,rdiff6,acavtub(iti),denominator,
- & enecavtube(i),faccav
- print *,"licz=",
- & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
- print *,"finene=",enetube(i+nres)+enecavtube(i)
+C print *,"TUT",i,iti,rdiff,rdiff6,acavtub(iti),denominator,
+C & enecavtube(i),faccav
+C print *,"licz=",
+C & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+C print *,"finene=",enetube(i+nres)+enecavtube(i)
do j=1,3
gg_tube_SC(j,i)=gg_tube_SC(j,i)+vectube(j)*fac
gg_tube(j,i-1)=gg_tube(j,i-1)+vectube(j)*fac
do i=itube_start,itube_end
Etube=Etube+enetube(i)+enetube(i+nres)+enecavtube(i)
+ & +enecavtube(i+nres)
enddo
C print *,"ETUBE", etube
return