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nanophere working
[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
d44e78f
..
c037ff3
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-12659,23
+12659,37
@@
C for vectorization reasons we will sumup at the end to avoid depenence of previ
sc_aa_tube=sc_aa_tube_par(iti)
sc_bb_tube=sc_bb_tube_par(iti)
enetube(i+nres)=sc_aa_tube/rdiff6**2.0d0+sc_bb_tube/rdiff6
sc_aa_tube=sc_aa_tube_par(iti)
sc_bb_tube=sc_bb_tube_par(iti)
enetube(i+nres)=sc_aa_tube/rdiff6**2.0d0+sc_bb_tube/rdiff6
+C enetube(i+nres)=0.0d0
C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
C now we calculate gradient
fac=-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff-
& 6.0d0*sc_bb_tube/rdiff6/rdiff
C pep_aa_tube and pep_bb_tube are precomputed values A=4eps*sigma^12 B=4eps*sigma^6
C now we calculate gradient
fac=-12.0d0*sc_aa_tube/rdiff6**2.0d0/rdiff-
& 6.0d0*sc_bb_tube/rdiff6/rdiff
+C fac=0.0
C now direction of gg_tube vector
C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12)
C now direction of gg_tube vector
C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12)
- if (acavtub(iti).eq.0.0d0) go to 667
+ if (acavtub(iti).eq.0.0d0) then
+C go to 667
+ enecavtube(i)=0.0
+ faccav=0.0
+ else
denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
enecavtube(i)=
denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
enecavtube(i)=
- & acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+ & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
& /denominator
& /denominator
- faccav=(acavtub(iti)*(1.0+bcavtub(iti)/2.0/sqrt(rdiff))
- & *denominator-acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)
- & +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti))
+C enecavtube(i)=0.0
+ faccav=((bcavtub(iti)*1.0d0+acavtub(iti)/2.0d0/sqrt(rdiff))
+ & *denominator-(bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)
+ & +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)*12.0d0)
& /denominator**2.0d0
& /denominator**2.0d0
+C faccav=0.0
fac=fac+faccav
fac=fac+faccav
- 667 continue
+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)
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 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
@@
-12690,7
+12704,7
@@
C if (acavtub(iti).eq.0.0) cycle
do i=itube_start,itube_end
do i=itube_start,itube_end
- Etube=Etube+enetube(i)+enetube(i+nres)
+ Etube=Etube+enetube(i)+enetube(i+nres)+enecavtube(i)
enddo
C print *,"ETUBE", etube
return
enddo
C print *,"ETUBE", etube
return