projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
print off
[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
1390fe3
..
2eac6d3
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-141,7
+141,7
@@
cmc Sep-06: egb takes care of dynamic ss bonds too
cmc
c if (dyn_ss) call dyn_set_nss
cmc
c if (dyn_ss) call dyn_set_nss
-c print *,"Processor",myrank," computed USCSC"
+C print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
time01=MPI_Wtime()
#endif
#ifdef TIMING
time01=MPI_Wtime()
#endif
@@
-232,7
+232,7
@@
C#undef DEBUG
enddo
#endif
endif
enddo
#endif
endif
-c print *,"Processor",myrank," left VEC_AND_DERIV"
+C print *,"Processor",myrank," left VEC_AND_DERIV"
if (ipot.lt.6) then
#ifdef SPLITELE
if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
if (ipot.lt.6) then
#ifdef SPLITELE
if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
@@
-254,11
+254,11
@@
c print *,"Processor",myrank," left VEC_AND_DERIV"
eello_turn4=0.0d0
endif
else
eello_turn4=0.0d0
endif
else
- write (iout,*) "Soft-spheer ELEC potential"
+C write (iout,*) "Soft-spheer ELEC potential"
c call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
c & eello_turn4)
endif
c call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
c & eello_turn4)
endif
-c print *,"Processor",myrank," computed UELEC"
+C print *,"Processor",myrank," computed UELEC"
C
C Calculate excluded-volume interaction energy between peptide groups
C and side chains.
C
C Calculate excluded-volume interaction energy between peptide groups
C and side chains.
@@
-281,9
+281,9
@@
c
C
C Calculate the disulfide-bridge and other energy and the contributions
C from other distance constraints.
C
C Calculate the disulfide-bridge and other energy and the contributions
C from other distance constraints.
-cd print *,'Calling EHPB'
+C print *,'Calling EHPB'
call edis(ehpb)
call edis(ehpb)
-cd print *,'EHPB exitted succesfully.'
+C print *,'EHPB exitted succesfully.'
C
C Calculate the virtual-bond-angle energy.
C
C
C Calculate the virtual-bond-angle energy.
C
@@
-300,13
+300,13
@@
C energy function
ebe=0
ethetacnstr=0
endif
ebe=0
ethetacnstr=0
endif
-c print *,"Processor",myrank," computed UB"
+C print *,"Processor",myrank," computed UB"
C
C Calculate the SC local energy.
C
C print *,"TU DOCHODZE?"
call esc(escloc)
C
C Calculate the SC local energy.
C
C print *,"TU DOCHODZE?"
call esc(escloc)
-c print *,"Processor",myrank," computed USC"
+C print *,"Processor",myrank," computed USC"
C
C Calculate the virtual-bond torsional energy.
C
C
C Calculate the virtual-bond torsional energy.
C
@@
-325,7
+325,7
@@
C energy function
etors=0
edihcnstr=0
endif
etors=0
edihcnstr=0
endif
-c print *,"Processor",myrank," computed Utor"
+C print *,"Processor",myrank," computed Utor"
C
C 6/23/01 Calculate double-torsional energy
C
C
C 6/23/01 Calculate double-torsional energy
C
@@
-334,7
+334,7
@@
C
else
etors_d=0
endif
else
etors_d=0
endif
-c print *,"Processor",myrank," computed Utord"
+C print *,"Processor",myrank," computed Utord"
C
C 21/5/07 Calculate local sicdechain correlation energy
C
C
C 21/5/07 Calculate local sicdechain correlation energy
C
@@
-344,7
+344,7
@@
C
esccor=0.0d0
endif
C print *,"PRZED MULIt"
esccor=0.0d0
endif
C print *,"PRZED MULIt"
-c print *,"Processor",myrank," computed Usccorr"
+C print *,"Processor",myrank," computed Usccorr"
C
C 12/1/95 Multi-body terms
C
C
C 12/1/95 Multi-body terms
C
@@
-3692,13
+3692,13
@@
c if ((zmedi.gt.((0.5d0)*boxzsize)).or.
c & (zmedi.lt.((-0.5d0)*boxzsize))) then
c go to 196
c endif
c & (zmedi.lt.((-0.5d0)*boxzsize))) then
c go to 196
c endif
- xmedi=mod(xmedi,boxxsize)
+ xmedi=dmod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
+ ymedi=dmod(ymedi,boxysize)
if (ymedi.lt.0) ymedi=ymedi+boxysize
if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
+ zmedi=dmod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if (zmedi.lt.0) zmedi=zmedi+boxzsize
- zmedi2=mod(zmedi,boxzsize)
+ zmedi2=dmod(zmedi,boxzsize)
if (zmedi2.lt.0) zmedi2=zmedi2+boxzsize
if ((zmedi2.gt.bordlipbot)
&.and.(zmedi2.lt.bordliptop)) then
if (zmedi2.lt.0) zmedi2=zmedi2+boxzsize
if ((zmedi2.gt.bordlipbot)
&.and.(zmedi2.lt.bordliptop)) then
@@
-3757,11
+3757,11
@@
c & .or. itype(i-1).eq.ntyp1
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
- xmedi=mod(xmedi,boxxsize)
+ xmedi=dmod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
+ ymedi=dmod(ymedi,boxysize)
if (ymedi.lt.0) ymedi=ymedi+boxysize
if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
+ zmedi=dmod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if ((zmedi.gt.bordlipbot)
&.and.(zmedi.lt.bordliptop)) then
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if ((zmedi.gt.bordlipbot)
&.and.(zmedi.lt.bordliptop)) then
@@
-3965,6
+3965,7
@@
C lipbufthick is thickenes of lipid buffore
enddo
enddo
if (isubchap.eq.1) then
enddo
enddo
if (isubchap.eq.1) then
+C print *,i,j
xj=xj_temp-xmedi
yj=yj_temp-ymedi
zj=zj_temp-zmedi
xj=xj_temp-xmedi
yj=yj_temp-ymedi
zj=zj_temp-zmedi
@@
-4173,10
+4174,14
@@
C print *,"bafter", gelc_long(1,i), gelc_long(1,j)
C Lipidic part for lipscale
gelc_long(3,j)=gelc_long(3,j)+
& ssgradlipj*eesij/2.0d0*lipscale**2
C Lipidic part for lipscale
gelc_long(3,j)=gelc_long(3,j)+
& ssgradlipj*eesij/2.0d0*lipscale**2
-
+C if ((ssgradlipj*eesij/2.0d0*lipscale**2).ne.0.0 )
+C & write(iout,*) "WTF",j
gelc_long(3,i)=gelc_long(3,i)+
& ssgradlipi*eesij/2.0d0*lipscale**2
gelc_long(3,i)=gelc_long(3,i)+
& ssgradlipi*eesij/2.0d0*lipscale**2
+C if ((ssgradlipi*eesij/2.0d0*lipscale**2).ne.0.0 )
+C & write(iout,*) "WTF",i
+
*
* Loop over residues i+1 thru j-1.
*
*
* Loop over residues i+1 thru j-1.
*
@@
-4647,8
+4652,8
@@
c & a33*gmuji2(4)
#endif
cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
#endif
cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'eelloc',i,j,eel_loc_ij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2f7.3)')
+ & 'eelloc',i,j,eel_loc_ij,a22*muij(1),a23*muij(2)
c if (eel_loc_ij.ne.0)
c & write (iout,'(a4,2i4,8f9.5)')'chuj',
c & i,j,a22,muij(1),a23,muij(2),a32,muij(3),a33,muij(4)
c if (eel_loc_ij.ne.0)
c & write (iout,'(a4,2i4,8f9.5)')'chuj',
c & i,j,a22,muij(1),a23,muij(2),a32,muij(3),a33,muij(4)
@@
-5120,6
+5125,7
@@
C Derivatives in gamma(i+1)
&*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
C Cartesian derivatives
&*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
C Cartesian derivatives
+!DIR$ UNROLL(0)
do l=1,3
c ghalf1=0.5d0*agg(l,1)
c ghalf2=0.5d0*agg(l,2)
do l=1,3
c ghalf1=0.5d0*agg(l,1)
c ghalf2=0.5d0*agg(l,2)
@@
-5809,6
+5815,7
@@
C
include 'COMMON.CONTROL'
include 'COMMON.SPLITELE'
dimension ggg(3)
include 'COMMON.CONTROL'
include 'COMMON.SPLITELE'
dimension ggg(3)
+ integer xshift,yshift,zshift
evdw2=0.0D0
evdw2_14=0.0d0
c print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
evdw2=0.0D0
evdw2_14=0.0d0
c print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
@@
-6390,8
+6397,9
@@
C
c time11=dexp(-2*time)
c time12=1.0d0
etheta=0.0D0
c time11=dexp(-2*time)
c time12=1.0d0
etheta=0.0D0
-c write (*,'(a,i2)') 'EBEND ICG=',icg
+C write (*,'(a,i2)') 'EBEND ICG=',icg
do i=ithet_start,ithet_end
do i=ithet_start,ithet_end
+ if (i.le.2) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
& .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
& .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
@@
-6410,7
+6418,8
@@
C Zero the energy function and its derivative at 0 or pi.
ichir22=isign(1,itype(i))
endif
ichir22=isign(1,itype(i))
endif
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 ) then
+ if (itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
@@
-6423,6
+6432,11
@@
C Zero the energy function and its derivative at 0 or pi.
y(1)=0.0D0
y(2)=0.0D0
endif
y(1)=0.0D0
y(2)=0.0D0
endif
+ else
+ y(1)=0.0D0
+ y(2)=0.0D0
+ endif
+
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
@@
-6664,6
+6678,7
@@
C
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
+ if (i.le.2) cycle
c print *,i,itype(i-1),itype(i),itype(i-2)
C if (itype(i-1).eq.ntyp1) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
c print *,i,itype(i-1),itype(i),itype(i-2)
C if (itype(i-1).eq.ntyp1) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
@@
-6681,7
+6696,8
@@
C print *,i,theta(i)
sinkt(k)=dsin(k*theti2)
enddo
C print *,ethetai
sinkt(k)=dsin(k*theti2)
enddo
C print *,ethetai
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3) then
+ if (itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
@@
-6702,6
+6718,15
@@
C propagation of chirality for glycine type
sinph1(k)=0.0d0
enddo
endif
sinph1(k)=0.0d0
enddo
endif
+ else
+ phii=0.0d0
+ do k=1,nsingle
+ ityp1=ithetyp((itype(i-2)))
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ endif
+
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
@@
-11572,7
+11597,8
@@
C--bordlipbot--buffore ends
eliptran=0.0
do i=ilip_start,ilip_end
C do i=1,1
eliptran=0.0
do i=ilip_start,ilip_end
C do i=1,1
- if (itype(i).eq.ntyp1) cycle
+ if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1).or.(i.eq.nres))
+ & cycle
positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
if (positi.le.0.0) positi=positi+boxzsize
positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
if (positi.le.0.0) positi=positi+boxzsize
@@
-12393,7
+12419,7
@@
C THIS FRAGMENT MAKES TUBE FINITE
C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
c for each residue check if it is in lipid or lipid water border area
C respos=mod(c(3,i+nres),boxzsize)
C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
c for each residue check if it is in lipid or lipid water border area
C respos=mod(c(3,i+nres),boxzsize)
- print *,positi,bordtubebot,buftubebot,bordtubetop
+C print *,positi,bordtubebot,buftubebot,bordtubetop
if ((positi.gt.bordtubebot)
& .and.(positi.lt.bordtubetop)) then
C the energy transfer exist
if ((positi.gt.bordtubebot)
& .and.(positi.lt.bordtubetop)) then
C the energy transfer exist
@@
-12403,7
+12429,7
@@
C the energy transfer exist
C lipbufthick is thickenes of lipid buffore
sstube=sscalelip(fracinbuf)
ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
C lipbufthick is thickenes of lipid buffore
sstube=sscalelip(fracinbuf)
ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
- print *,ssgradtube, sstube,tubetranene(itype(i))
+C print *,ssgradtube, sstube,tubetranene(itype(i))
enetube(i)=enetube(i)+sstube*tubetranenepep
C gg_tube_SC(3,i)=gg_tube_SC(3,i)
C &+ssgradtube*tubetranene(itype(i))
enetube(i)=enetube(i)+sstube*tubetranenepep
C gg_tube_SC(3,i)=gg_tube_SC(3,i)
C &+ssgradtube*tubetranene(itype(i))
@@
-12481,7
+12507,8
@@
C THIS FRAGMENT MAKES TUBE FINITE
C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
c for each residue check if it is in lipid or lipid water border area
C respos=mod(c(3,i+nres),boxzsize)
C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
c for each residue check if it is in lipid or lipid water border area
C respos=mod(c(3,i+nres),boxzsize)
- print *,positi,bordtubebot,buftubebot,bordtubetop
+C print *,positi,bordtubebot,buftubebot,bordtubetop
+
if ((positi.gt.bordtubebot)
& .and.(positi.lt.bordtubetop)) then
C the energy transfer exist
if ((positi.gt.bordtubebot)
& .and.(positi.lt.bordtubetop)) then
C the energy transfer exist
@@
-12491,7
+12518,7
@@
C the energy transfer exist
C lipbufthick is thickenes of lipid buffore
sstube=sscalelip(fracinbuf)
ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
C lipbufthick is thickenes of lipid buffore
sstube=sscalelip(fracinbuf)
ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
- print *,ssgradtube, sstube,tubetranene(itype(i))
+C print *,ssgradtube, sstube,tubetranene(itype(i))
enetube(i+nres)=enetube(i+nres)+sstube*tubetranene(itype(i))
C gg_tube_SC(3,i)=gg_tube_SC(3,i)
C &+ssgradtube*tubetranene(itype(i))
enetube(i+nres)=enetube(i+nres)+sstube*tubetranene(itype(i))
C gg_tube_SC(3,i)=gg_tube_SC(3,i)
C &+ssgradtube*tubetranene(itype(i))
@@
-12611,17
+12638,17
@@
C now calculate distance from center of tube and direction vectors
zmin=boxzsize
do j=-1,1
zmin=boxzsize
do j=-1,1
- vectube(1)=mod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)
+ vectube(1)=dmod((c(1,i)+c(1,i+1))/2.0d0,boxxsize)
vectube(1)=vectube(1)+boxxsize*j
vectube(1)=vectube(1)+boxxsize*j
- vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
+ vectube(2)=dmod((c(2,i)+c(2,i+1))/2.0d0,boxysize)
vectube(2)=vectube(2)+boxysize*j
vectube(2)=vectube(2)+boxysize*j
- vectube(3)=mod((c(3,i)+c(3,i+1))/2.0d0,boxzsize)
+ vectube(3)=dmod((c(3,i)+c(3,i+1))/2.0d0,boxzsize)
vectube(3)=vectube(3)+boxzsize*j
vectube(3)=vectube(3)+boxzsize*j
- xminact=abs(vectube(1)-tubecenter(1))
- yminact=abs(vectube(2)-tubecenter(2))
- zminact=abs(vectube(3)-tubecenter(3))
+ xminact=dabs(vectube(1)-tubecenter(1))
+ yminact=dabs(vectube(2)-tubecenter(2))
+ zminact=dabs(vectube(3)-tubecenter(3))
if (xmin.gt.xminact) then
xmin=xminact
if (xmin.gt.xminact) then
xmin=xminact
@@
-12674,13
+12701,13
@@
C go to 667
enecavtube(i)=0.0
faccav=0.0
else
enecavtube(i)=0.0
faccav=0.0
else
- denominator=(1.0+dcavtubpep*rdiff6*rdiff6)
+ denominator=(1.0d0+dcavtubpep*rdiff6*rdiff6)
enecavtube(i)=
enecavtube(i)=
- & (bcavtubpep*rdiff+acavtubpep*sqrt(rdiff)+ccavtubpep)
+ & (bcavtubpep*rdiff+acavtubpep*dsqrt(rdiff)+ccavtubpep)
& /denominator
enecavtube(i)=0.0
& /denominator
enecavtube(i)=0.0
- faccav=((bcavtubpep*1.0d0+acavtubpep/2.0d0/sqrt(rdiff))
- & *denominator-(bcavtubpep*rdiff+acavtubpep*sqrt(rdiff)
+ faccav=((bcavtubpep*1.0d0+acavtubpep/2.0d0/dsqrt(rdiff))
+ & *denominator-(bcavtubpep*rdiff+acavtubpep*dsqrt(rdiff)
& +ccavtubpep)*rdiff6**2.0d0/rdiff*dcavtubpep*12.0d0)
& /denominator**2.0d0
C faccav=0.0
& +ccavtubpep)*rdiff6**2.0d0/rdiff*dcavtubpep*12.0d0)
& /denominator**2.0d0
C faccav=0.0
@@
-12701,7
+12728,7
@@
C now direction of gg_tube vector
enddo
do i=itube_start,itube_end
enddo
do i=itube_start,itube_end
- enecavtube(i)=0.0
+ enecavtube(i)=0.0d0
C Lets not jump over memory as we use many times iti
iti=itype(i)
C lets ommit dummy atoms for now
C Lets not jump over memory as we use many times iti
iti=itype(i)
C lets ommit dummy atoms for now
@@
-12713,17
+12740,17
@@
C .or.(iti.eq.10)
ymin=boxysize
zmin=boxzsize
do j=-1,1
ymin=boxysize
zmin=boxzsize
do j=-1,1
- vectube(1)=mod((c(1,i+nres)),boxxsize)
+ vectube(1)=dmod((c(1,i+nres)),boxxsize)
vectube(1)=vectube(1)+boxxsize*j
vectube(1)=vectube(1)+boxxsize*j
- vectube(2)=mod((c(2,i+nres)),boxysize)
+ vectube(2)=dmod((c(2,i+nres)),boxysize)
vectube(2)=vectube(2)+boxysize*j
vectube(2)=vectube(2)+boxysize*j
- vectube(3)=mod((c(3,i+nres)),boxzsize)
+ vectube(3)=dmod((c(3,i+nres)),boxzsize)
vectube(3)=vectube(3)+boxzsize*j
vectube(3)=vectube(3)+boxzsize*j
- xminact=abs(vectube(1)-tubecenter(1))
- yminact=abs(vectube(2)-tubecenter(2))
- zminact=abs(vectube(3)-tubecenter(3))
+ xminact=dabs(vectube(1)-tubecenter(1))
+ yminact=dabs(vectube(2)-tubecenter(2))
+ zminact=dabs(vectube(3)-tubecenter(3))
if (xmin.gt.xminact) then
xmin=xminact
if (xmin.gt.xminact) then
xmin=xminact
@@
-12772,16
+12799,16
@@
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) then
C go to 667
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+nres)=0.0
- faccav=0.0
+ enecavtube(i+nres)=0.0d0
+ faccav=0.0d0
else
else
- denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
+ denominator=(1.0d0+dcavtub(iti)*rdiff6*rdiff6)
enecavtube(i+nres)=
enecavtube(i+nres)=
- & (bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)+ccavtub(iti))
+ & (bcavtub(iti)*rdiff+acavtub(iti)*dsqrt(rdiff)+ccavtub(iti))
& /denominator
C enecavtube(i)=0.0
& /denominator
C enecavtube(i)=0.0
- faccav=((bcavtub(iti)*1.0d0+acavtub(iti)/2.0d0/sqrt(rdiff))
- & *denominator-(bcavtub(iti)*rdiff+acavtub(iti)*sqrt(rdiff)
+ faccav=((bcavtub(iti)*1.0d0+acavtub(iti)/2.0d0/dsqrt(rdiff))
+ & *denominator-(bcavtub(iti)*rdiff+acavtub(iti)*dsqrt(rdiff)
& +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)*12.0d0)
& /denominator**2.0d0
C faccav=0.0
& +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)*12.0d0)
& /denominator**2.0d0
C faccav=0.0