call Eliptransfer(eliptran)
endif
+ if (TUBElog.eq.1) then
+ print *,"just before call"
+ call calctube(Etube)
+ print *,"just after call",etube
+ elseif (TUBElog.eq.2) then
+ call calctube2(Etube)
+ elseif (TUBElog.eq.3) then
+ call calcnano(Etube)
+ else
+ Etube=0.0d0
+ endif
+
C
C 12/1/95 Multi-body terms
C
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
- & +wliptran*eliptran
+ & +wliptran*eliptran+wtube*Etube
else
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
& +wvdwpp*evdw1
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
- & +wliptran*eliptran
+ & +wliptran*eliptran+wtube*Etube
endif
#else
if (shield_mode.gt.0) then
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
- & +wliptran*eliptran
+ & +wliptran*eliptran+wtube*Etube
else
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
& +welec*fact(1)*(ees+evdw1)
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
- & +wliptran*eliptran
+ & +wliptran*eliptran+wtube*Etube
endif
#endif
energia(0)=etot
energia(21)=evdw_t
energia(24)=ethetacnstr
energia(22)=eliptran
+ energia(25)=Etube
c detecting NaNQ
#ifdef ISNAN
#ifdef AIX
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
+ & +wtube*gg_tube(j,i)
+
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
+ & +wtube*gg_tube_SC(j,i)
else
gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
+ & +wtube*gg_tube(j,i)
+
gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)
& +fact(1)*wscp*gradx_scp(j,i)+
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
+ & +wtube*gg_tube_SC(j,i)
endif
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
+ & +wtube*gg_tube(j,i)
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
+ & +wtube*gg_tube_sc(j,i)
+
else
gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)+
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
+ & +wtube*gg_tube(j,i)
gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)+
& fact(1)*wscp*gradx_scp(j,i)+
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
+ & +wtube*gg_tube_sc(j,i)
+
endif
enddo
estr=energia(18)
ethetacnstr=energia(24)
eliptran=energia(22)
+ Etube=energia(25)
#ifdef SPLITELE
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,
& wvdwpp,
& eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
& eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
& esccor,wsccor*fact(1),edihcnstr,ethetacnstr,ebr*nss,
- & eliptran,wliptran,etot
+ & eliptran,wliptran,etube,wtube ,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
+ & 'ETUBE=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
& 'ETOT= ',1pE16.6,' (total)')
#else
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond,
& ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2),
& eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3),
& eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
- & edihcnstr,ethetacnstr,ebr*nss,eliptran,wliptran,etot
+ & edihcnstr,ethetacnstr,ebr*nss,eliptran,wliptran,etube,wtube,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
fac_shield(j)=1.0
eesij=(el1+el2)
ees=ees+eesij
+ &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
endif
evdw1=evdw1+evdwij*sss
+ &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
c write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
c &'evdw1',i,j,evdwij
c &,iteli,itelj,aaa,evdw1
C
#ifdef SPLITELE
facvdw=-6*rrmij*(ev1+evdwij)*sss
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
facel=-3*rrmij*(el1+eesij)
+ &*((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
fac1=fac
erij(1)=xj*rmij
erij(2)=yj*rmij
C ggg(3)=facvdw*zj
if (sss.gt.0.0) then
ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
else
ggg(1)=0.0
ggg(2)=0.0
gvdwpp(k,i)=gvdwpp(k,i)+ghalf
gvdwpp(k,j)=gvdwpp(k,j)+ghalf
enddo
+ gvdwpp(3,j)=gvdwpp(3,j)+
+ & sss*ssgradlipj*evdwij/2.0d0*lipscale**2
+ gvdwpp(3,i)=gvdwpp(3,i)+
+ & sss*ssgradlipi*evdwij/2.0d0*lipscale**2
+
*
* Loop over residues i+1 thru j-1.
*
enddo
#else
facvdw=(ev1+evdwij)*sss
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
facel=el1+eesij
fac1=fac
fac=-3*rrmij*(facvdw+facvdw+facel)
do k=1,3
ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
& *fac_shield(i)**2*fac_shield(j)**2
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
enddo
do k=1,3
ghalf=0.5D0*ggg(k)
& +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
& + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
& *fac_shield(i)**2*fac_shield(j)**2
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
gelc(k,j)=gelc(k,j)+ghalf
& +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
& + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
& *fac_shield(i)**2*fac_shield(j)**2
+ & *((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+
enddo
do k=i+1,j-1
do l=1,3
eel_loc_ij=eel_loc_ij
& *fac_shield(i)*fac_shield(j)
&*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
-c write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
-C write (iout,'(a6,2i5,0pf7.3)')
-C & 'eelloc',i,j,eel_loc_ij
+C write (iout,'(a3,i4,a3,i4,a8,4f8.3)')
+C & 'i',i,' j',j,' eel_loc_ij',eel_loc_ij,sslipi,
+C & sslipj,lipscale
+C write (iout,'(a6,2i5,0pf7.3,2f7.3)')
+C & 'eelloc',i,j,eel_loc_ij,a22*muij(1),a23*muij(2)
C write(iout,*) 'muije=',i,j,muij(1),muij(2),muij(3),muij(4)
c write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
C eel_loc=eel_loc+eel_loc_ij
eello_t3=0.5d0*(pizda(1,1)+pizda(2,2))
& *fac_shield(i)*fac_shield(j)
&*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
-
+ write (iout,'(a3,i4,a3,i4,a8,4f8.3)')
+ & 'i',i,' j',j,' eturn3',eello_t3,sslipi,
+ & sslipj,lipscale
cd write (2,*) 'i,',i,' j',j,'eello_turn3',
cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
cd & ' eello_turn3_num',4*eello_turn3_num
eello_turn4=eello_turn4-(s1+s2+s3)
& *fac_shield(i)*fac_shield(j)
+ &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
eello_t4=-(s1+s2+s3)
& *fac_shield(i)*fac_shield(j)
include 'COMMON.LOCAL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
- include 'COMMON.NAMES'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.LOCAL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
- include 'COMMON.NAMES'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.LOCAL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
- include 'COMMON.NAMES'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
projects / unres.git / blobdiff