double precision function sscale(r)
double precision r,gamm
include "COMMON.SPLITELE"
+ include "COMMON.CHAIN"
if(r.lt.r_cut-rlamb) then
sscale=1.0d0
else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
return
end
C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ include "COMMON.CHAIN"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+
subroutine elj_long(evdw)
C
C This subroutine calculates the interaction energy of nonbonded side chains
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxysize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
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
- rij=xj*xj+yj*yj+zj*zj
+ 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)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=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
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ 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)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(sqrt(rij))
if (sss.lt.1.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj-sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj-sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj-sssgrad*rmij*evdwij*zj
do k=1,3
ghalf=0.5D0*ggg(k)
#else
double precision scal_el /0.5d0/
#endif
+c write (iout,*) "evdwpp_short"
evdw1=0.0D0
do i=iatel_s,iatel_e
dxi=dc(1,i)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxysize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
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
+ 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)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=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
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ 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)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(sqrt(rij))
if (sss.gt.0.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*sss
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
do k=1,3
ghalf=0.5D0*ggg(k)
include 'COMMON.FFIELD'
include 'COMMON.IOUNITS'
include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
dimension ggg(3)
evdw2=0.0D0
evdw2_14=0.0d0
+ if (energy_dec) write (iout,*) "escp_long:",r_cut,rlamb
cd print '(a)','Enter ESCP'
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
do i=iatscp_s,iatscp_e
include 'COMMON.FFIELD'
include 'COMMON.IOUNITS'
include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
dimension ggg(3)
evdw2=0.0D0
evdw2_14=0.0d0
cd print '(a)','Enter ESCP'
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
+ if (energy_dec) write (iout,*) "escp_short:",r_cut,rlamb
do i=iatscp_s,iatscp_e
iteli=itel(i)
xi=0.5D0*(c(1,i)+c(1,i+1))
projects / unres.git / blobdiff