xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=dmod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=dmod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=dmod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
call eelecij(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=dmod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=dmod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=dmod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=num_cont_hb(i)
call eelecij(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) &
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=dmod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=dmod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=dmod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+
! write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
! include 'COMMON.VECTORS'
! include 'COMMON.FFIELD'
! include 'COMMON.TIME1'
- real(kind=8),dimension(3) :: ggg,gggp,gggm,erij,dcosb,dcosg
+ real(kind=8),dimension(3) :: ggg,gggp,gggm,erij,dcosb,dcosg,xtemp
real(kind=8),dimension(3,3) :: erder,uryg,urzg,vryg,vrzg
real(kind=8),dimension(2,2) :: acipa !el,a_temp
!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
real(kind=8),dimension(4) :: muij
+ real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
+ dist_temp, dist_init
+ integer xshift,yshift,zshift
!el integer :: num_conti,j1,j2
!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
!el dz_normi,xmedi,ymedi,zmedi
0.0d0,0.0d0,1.0d0/),shape(unmat))
! integer :: maxconts=nres/4
!el local variables
- integer :: k,i,j,iteli,itelj,kkk,l,kkll,m
+ integer :: k,i,j,iteli,itelj,kkk,l,kkll,m,isubchap
real(kind=8) :: ael6i,rrmij,rmij,r0ij,fcont,fprimcont,ees0tmp
real(kind=8) :: ees,evdw1,eel_loc,aaa,bbb,ael3i
real(kind=8) :: dxj,dyj,dzj,dx_normj,dy_normj,dz_normj,xj,yj,zj,&
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+! xj=c(1,j)+0.5D0*dxj-xmedi
+! yj=c(2,j)+0.5D0*dyj-ymedi
+! zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+!C print *,i,j
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+
rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
+!C print *,xmedi,ymedi,zmedi,xj,yj,zj,boxxsize,rij
+ sss_ele_cut=sscale_ele(rij)
+ sss_ele_grad=sscagrad_ele(rij)
+! sss_ele_cut=1.0d0
+! sss_ele_grad=0.0d0
+! print *,sss_ele_cut,sss_ele_grad,&
+! (rij),r_cut_ele,rlamb_ele
+! if (sss_ele_cut.le.0.0) go to 128
+
rmij=1.0D0/rij
r3ij=rrmij*rmij
r6ij=r3ij*r3ij
eesij=el1+el2
! 12/26/95 - for the evaluation of multi-body H-bonding interactions
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
- ees=ees+eesij
- evdw1=evdw1+evdwij
+ ees=ees+eesij*sss_ele_cut
+ evdw1=evdw1+evdwij*sss_ele_cut
!d write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
!d & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
!d & 1.0D0/dsqrt(rrmij),evdwij,eesij,
! Calculate contributions to the Cartesian gradient.
!
#ifdef SPLITELE
- facvdw=-6*rrmij*(ev1+evdwij)
- facel=-3*rrmij*(el1+eesij)
+ facvdw=-6*rrmij*(ev1+evdwij)*sss_ele_cut
+ facel=-3*rrmij*(el1+eesij)*sss_ele_cut
fac1=fac
erij(1)=xj*rmij
erij(2)=yj*rmij
!
! Radial derivatives. First process both termini of the fragment (i,j)
!
- ggg(1)=facel*xj
- ggg(2)=facel*yj
- ggg(3)=facel*zj
+ ggg(1)=facel*xj+sss_ele_grad*rmij*eesij*xj
+ ggg(2)=facel*yj+sss_ele_grad*rmij*eesij*yj
+ ggg(3)=facel*zj+sss_ele_grad*rmij*eesij*zj
+
! do k=1,3
! ghalf=0.5D0*ggg(k)
! gelc(k,i)=gelc(k,i)+ghalf
!grad gelc(l,k)=gelc(l,k)+ggg(l)
!grad enddo
!grad enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj+sss_ele_grad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sss_ele_grad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sss_ele_grad*rmij*evdwij*zj
! do k=1,3
! ghalf=0.5D0*ggg(k)
! gvdwpp(k,i)=gvdwpp(k,i)+ghalf
!grad enddo
!grad enddo
#else
- facvdw=ev1+evdwij
- facel=el1+eesij
+ facvdw=(ev1+evdwij)*sss_ele_cut
+ facel=(el1+eesij)*sss_ele_cut
fac1=fac
fac=-3*rrmij*(facvdw+facvdw+facel)
erij(1)=xj*rmij
!
! Radial derivatives. First process both termini of the fragment (i,j)
!
- ggg(1)=fac*xj
- ggg(2)=fac*yj
- ggg(3)=fac*zj
+ ggg(1)=fac*xj+sss_ele_grad*rmij*(eesij+evdwij)*xj
+ ggg(2)=fac*yj+sss_ele_grad*rmij*(eesij+evdwij)*yj
+ ggg(3)=fac*zj+sss_ele_grad*rmij*(eesij+evdwij)*zj
! do k=1,3
! ghalf=0.5D0*ggg(k)
! gelc(k,i)=gelc(k,i)+ghalf
!d print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
!d & (dcosg(k),k=1,3)
do k=1,3
- ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
+ ggg(k)=(ecosb*dcosb(k)+ecosg*dcosg(k))*sss_ele_cut
enddo
! do k=1,3
! ghalf=0.5D0*ggg(k)
do k=1,3
gelc(k,i)=gelc(k,i) &
+(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)&
+ *sss_ele_cut
gelc(k,j)=gelc(k,j) &
+(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)&
+ *sss_ele_cut
gelc_long(k,j)=gelc_long(k,j)+ggg(k)
gelc_long(k,i)=gelc_long(k,i)-ggg(k)
enddo
+
IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 &
.or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 &
.or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3) &
+a33*muij(4)
! write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
-
+! eel_loc_ij=0.0
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
'eelloc',i,j,eel_loc_ij
! if (energy_dec) write (iout,*) "a22",a22," a23",a23," a32",a32," a33",a33
! if (energy_dec) write (iout,*) "muij",muij
! write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
-
- eel_loc=eel_loc+eel_loc_ij
+
+ eel_loc=eel_loc+eel_loc_ij*sss_ele_cut
! Partial derivatives in virtual-bond dihedral angles gamma
if (i.gt.1) &
gel_loc_loc(i-1)=gel_loc_loc(i-1)+ &
- a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j) &
- +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
+ (a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j) &
+ +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)) &
+ *sss_ele_cut
gel_loc_loc(j-1)=gel_loc_loc(j-1)+ &
- a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j) &
- +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
+ (a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j) &
+ +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)) &
+ *sss_ele_cut
! Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
- do l=1,3
- ggg(l)=agg(l,1)*muij(1)+ &
- agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
+! do l=1,3
+! ggg(1)=(agg(1,1)*muij(1)+ &
+! agg(1,2)*muij(2)+agg(1,3)*muij(3)+agg(1,4)*muij(4)) &
+! *sss_ele_cut &
+! +eel_loc_ij*sss_ele_grad*rmij*xj
+! ggg(2)=(agg(2,1)*muij(1)+ &
+! agg(2,2)*muij(2)+agg(2,3)*muij(3)+agg(2,4)*muij(4)) &
+! *sss_ele_cut &
+! +eel_loc_ij*sss_ele_grad*rmij*yj
+! ggg(3)=(agg(3,1)*muij(1)+ &
+! agg(3,2)*muij(2)+agg(3,3)*muij(3)+agg(3,4)*muij(4)) &
+! *sss_ele_cut &
+! +eel_loc_ij*sss_ele_grad*rmij*zj
+ xtemp(1)=xj
+ xtemp(2)=yj
+ xtemp(3)=zj
+
+ do l=1,3
+ ggg(l)=(agg(l,1)*muij(1)+ &
+ agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4))&
+ *sss_ele_cut &
+ +eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
+
gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
!grad ghalf=0.5d0*ggg(l)
!grad enddo
! Remaining derivatives of eello
do l=1,3
- gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+ &
- aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
- gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+ &
- aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
- gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+ &
- aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
- gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+ &
- aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
+ gel_loc(l,i)=gel_loc(l,i)+(aggi(l,1)*muij(1)+ &
+ aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4))&
+ *sss_ele_cut
+!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
+ gel_loc(l,i+1)=gel_loc(l,i+1)+(aggi1(l,1)*muij(1)+ &
+ aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3) &
+ +aggi1(l,4)*muij(4))&
+ *sss_ele_cut
+!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
+ gel_loc(l,j)=gel_loc(l,j)+(aggj(l,1)*muij(1)+ &
+ aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4))&
+ *sss_ele_cut
+!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
+ gel_loc(l,j1)=gel_loc(l,j1)+(aggj1(l,1)*muij(1)+ &
+ aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3) &
+ +aggj1(l,4)*muij(4))&
+ *sss_ele_cut
+!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
enddo
ENDIF
! Change 12/26/95 to calculate four-body contributions to H-bonding energy
ees0mij=0
endif
! ees0mij=0.0D0
- ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
- ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
+ ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij) &
+ *sss_ele_cut
+
+ ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij) &
+ *sss_ele_cut
+
! Diagnostics. Comment out or remove after debugging!
! ees0p(num_conti,i)=0.5D0*fac3*ees0pij
! ees0m(num_conti,i)=0.5D0*fac3*ees0mij
gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
enddo
- gggp(1)=gggp(1)+ees0pijp*xj
- gggp(2)=gggp(2)+ees0pijp*yj
- gggp(3)=gggp(3)+ees0pijp*zj
- gggm(1)=gggm(1)+ees0mijp*xj
- gggm(2)=gggm(2)+ees0mijp*yj
- gggm(3)=gggm(3)+ees0mijp*zj
+ gggp(1)=gggp(1)+ees0pijp*xj &
+ +ees0p(num_conti,i)/sss_ele_cut*rmij*xj*sss_ele_grad
+ gggp(2)=gggp(2)+ees0pijp*yj &
+ +ees0p(num_conti,i)/sss_ele_cut*rmij*yj*sss_ele_grad
+ gggp(3)=gggp(3)+ees0pijp*zj &
+ +ees0p(num_conti,i)/sss_ele_cut*rmij*zj*sss_ele_grad
+
+ gggm(1)=gggm(1)+ees0mijp*xj &
+ +ees0m(num_conti,i)/sss_ele_cut*rmij*xj*sss_ele_grad
+
+ gggm(2)=gggm(2)+ees0mijp*yj &
+ +ees0m(num_conti,i)/sss_ele_cut*rmij*yj*sss_ele_grad
+
+ gggm(3)=gggm(3)+ees0mijp*zj &
+ +ees0m(num_conti,i)/sss_ele_cut*rmij*zj*sss_ele_grad
+
! Derivatives due to the contact function
gacont_hbr(1,num_conti,i)=fprimcont*xj
gacont_hbr(2,num_conti,i)=fprimcont*yj
!grad ghalfm=0.5D0*gggm(k)
gacontp_hb1(k,num_conti,i)= & !ghalfp+
(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) &
+ *sss_ele_cut
+
gacontp_hb2(k,num_conti,i)= & !ghalfp+
(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gacontp_hb3(k,num_conti,i)=gggp(k)
+ + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)&
+ *sss_ele_cut
+
+ gacontp_hb3(k,num_conti,i)=gggp(k) &
+ *sss_ele_cut
+
gacontm_hb1(k,num_conti,i)= & !ghalfm+
(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) &
+ *sss_ele_cut
+
gacontm_hb2(k,num_conti,i)= & !ghalfm+
(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gacontm_hb3(k,num_conti,i)=gggm(k)
+ + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) &
+ *sss_ele_cut
+
+ gacontm_hb3(k,num_conti,i)=gggm(k) &
+ *sss_ele_cut
+
enddo
! Diagnostics. Comment out or remove after debugging!
!diag do k=1,3
enddo
endif
endif
+ 128 continue
! t_eelecij=t_eelecij+MPI_Wtime()-time00
return
end subroutine eelecij
! include 'COMMON.CONTROL'
real(kind=8),dimension(3) :: ggg
!el local variables
- integer :: i,iint,j,k,iteli,itypj
+ integer :: i,iint,j,k,iteli,itypj,subchap
real(kind=8) :: evdw2,evdw2_14,xi,yi,zi,xj,yj,zj,rrij,fac,&
- e1,e2,evdwij
+ e1,e2,evdwij,rij
+ real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
+ dist_temp, dist_init
+ integer xshift,yshift,zshift
evdw2=0.0D0
evdw2_14=0.0d0
xi=0.5D0*(c(1,i)+c(1,i+1))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
do iint=1,nscp_gr(i)
! yj=c(2,nres+j)-yi
! zj=c(3,nres+j)-zi
! Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
+! xj=c(1,j)-xi
+! yj=c(2,j)-yi
+! zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(1.0d0/rrij)
+ sss_ele_cut=sscale_ele(rij)
+ sss_ele_grad=sscagrad_ele(rij)
+! print *,sss_ele_cut,sss_ele_grad,&
+! (rij),r_cut_ele,rlamb_ele
+ if (sss_ele_cut.le.0.0) cycle
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
if (iabs(j-i) .le. 2) then
e1=scal14*e1
e2=scal14*e2
- evdw2_14=evdw2_14+e1+e2
+ evdw2_14=evdw2_14+(e1+e2)*sss_ele_cut
endif
evdwij=e1+e2
- evdw2=evdw2+evdwij
+ evdw2=evdw2+evdwij*sss_ele_cut
! if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') &
! 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),&
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
!
! Calculate contributions to the gradient in the virtual-bond and SC vectors.
!
- fac=-(evdwij+e1)*rrij
+ fac=-(evdwij+e1)*rrij*sss_ele_cut
+ fac=fac+evdwij*sss_ele_grad/rij/expon
ggg(1)=xj*fac
ggg(2)=yj*fac
ggg(3)=zj*fac
! Check the gradient of the virtual-bond and SC vectors in the internal
! coordinates.
!
- aincr=1.0d-7
- aincr2=5.0d-8
+ aincr=1.0d-6
+ aincr2=5.0d-7
call cartder
write (iout,'(a)') '**************** dx/dalpha'
write (iout,'(a)')
nf=0
nfl=0
call zerograd
- aincr=1.0D-7
- print '(a)','CG processor',me,' calling CHECK_CART.'
+ aincr=1.0D-5
+ print '(a)','CG processor',me,' calling CHECK_CART.',aincr
nf=0
icall=0
call geom_to_var(nvar,x)
! call intcartderiv
! call checkintcartgrad
call zerograd
- aincr=1.0D-6
- write(iout,*) 'Calling CHECK_ECARTINT.'
+ aincr=2.0D-5
+ write(iout,*) 'Calling CHECK_ECARTINT.',aincr
nf=0
icall=0
call geom_to_var(nvar,x)
endif
return
end function sscale
+ real(kind=8) function sscale_grad(r)
+! include "COMMON.SPLITELE"
+ real(kind=8) :: r,gamm
+ if(r.lt.r_cut-rlamb) then
+ sscale_grad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscale_grad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscale_grad=0d0
+ endif
+ return
+ end function sscale_grad
+
!!!!!!!!!! PBCSCALE
real(kind=8) function sscale_ele(r)
! include "COMMON.SPLITELE"
!el local variables
integer :: iint,itypi,itypi1,itypj,subchap
real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi,sig,sig0ij,rij_shift
- real(kind=8) :: sss,e1,e2,evdw
+ real(kind=8) :: sss,e1,e2,evdw,sss_grad
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
dist_temp, dist_init
sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
sss_ele_cut=sscale_ele(1.0d0/(rij*sigma(itypi,itypj)))
sss_ele_grad=sscagrad_ele(1.0d0/(rij*sigma(itypi,itypj)))
+ sss_grad=sscale_grad(1.0d0/(rij*sigmaii(itypi,itypj)))
if (sss_ele_cut.le.0.0) cycle
if (sss.lt.1.0d0) then
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
- fac=fac+evdwij*sss_ele_grad/sss_ele_cut&
- /sigma(itypi,itypj)*rij
+ fac=fac+evdwij*(sss_ele_grad/sss_ele_cut&
+ /sigma(itypi,itypj)*rij-sss_grad/(1.0-sss)*rij &
+ /sigmaii(itypi,itypj))
! fac=0.0d0
! Calculate the radial part of the gradient
gg(1)=xj*fac
!el local variables
integer :: iint,itypi,itypi1,itypj,subchap
real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi,sig0ij,sig
- real(kind=8) :: sss,e1,e2,evdw,rij_shift
+ real(kind=8) :: sss,e1,e2,evdw,rij_shift,sss_grad
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
dist_temp, dist_init
evdw=0.0D0
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
+ sss_grad=sscale_grad(1.0d0/(rij*sigmaii(itypi,itypj)))
sss_ele_cut=sscale_ele(1.0d0/(rij*sigma(itypi,itypj)))
sss_ele_grad=sscagrad_ele(1.0d0/(rij*sigma(itypi,itypj)))
if (sss_ele_cut.le.0.0) cycle
! write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
! & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij*sss
+ evdw=evdw+evdwij*sss*sss_ele_cut
if (lprn) then
sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac
- fac=fac+evdwij*sss_ele_grad/sss_ele_cut&
- /sigma(itypi,itypj)*rij
+ fac=fac+evdwij*(sss_ele_grad/sss_ele_cut&
+ /sigma(itypi,itypj)*rij+sss_grad/sss*rij &
+ /sigmaii(itypi,itypj))
! fac=0.0d0
! Calculate the radial part of the gradient
! Obtaining the gamma derivatives from sine derivative
if (phi(i).gt.-pi4.and.phi(i).le.pi4.or. &
phi(i).gt.pi34.and.phi(i).le.pi.or. &
- phi(i).gt.-pi.and.phi(i).le.-pi34) then
+ phi(i).ge.-pi.and.phi(i).le.-pi34) then
call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
projects / unres4.git / blobdiff