call esb(esbloc)
call multibody_hb_nucl(ecorr_nucl,ecorr3_nucl,n_corr,n_corr1)
else
+ etors_nucl=0.0d0
estr_nucl=0.0d0
ebe_nucl=0.0d0
evdwsb=0.0d0
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
difi=pinorm(phii-phi0(i))
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else
difi=0.0
endif
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
- write (iout,*) "Before geom_to_var"
call geom_to_var(nvar,x)
- write (iout,*) "after geom_to_var"
write (iout,*) "split_ene ",split_ene
call flush(iout)
if (.not.split_ene) then
- write(iout,*) 'Calling CHECK_ECARTINT if'
call etotal(energia)
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
etot=energia(0)
- write (iout,*) "etot",etot
- call flush(iout)
-!el call enerprint(energia)
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
do j=1,3
grad_s(j,0)=gcart(j,0)
enddo
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
do i=1,nres
do j=1,3
grad_s(j,i)=gcart(j,i)
enddo
enddo
else
-write(iout,*) 'Calling CHECK_ECARTIN else.'
!- split gradient check
call zerograd
call etotal_long(energia)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
- write (iout,*) "longrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
call zerograd
call etotal_short(energia)
call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
- write (iout,*) "shortrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
call etotal(energia)
etot=energia(0)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
call zerograd
call etotal_long(energia)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
- write (iout,*) "longrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
call zerograd
call etotal_short(energia)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
- write (iout,*) "shortrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
! This subrouting calculates total Cartesian coordinate gradient.
! The subroutine chainbuild_cart and energy MUST be called beforehand.
!
-!el#define DEBUG
+#define DEBUG
#ifdef TIMING
time00=MPI_Wtime()
#endif
#ifdef TIMING
time_cartgrad=time_cartgrad+MPI_Wtime()-time00
#endif
- !el#undef DEBUG
+#undef DEBUG
return
end subroutine cartgrad
!-----------------------------------------------------------------------------
!c
!c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
!c
- print *,"iatel_s_nucl,iatel_e_nucl",iatel_s_nucl,iatel_e_nucl
+! print *,"iatel_s_nucl,iatel_e_nucl",iatel_s_nucl,iatel_e_nucl
do i=iatel_s_nucl,iatel_e_nucl
if (itype(i,2).eq.ntyp1_molec(2) .or. itype(i+1,2).eq.ntyp1_molec(2)) cycle
dxi=dc(1,i)
evdwij=evdwij*eps2rt
evdwsb=evdwsb+evdwij
if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+ sigm=dabs(aa_nucl(itypi,itypj)/bb_nucl(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb_nucl(itypi,itypj)**2/aa_nucl(itypi,itypj)
write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
restyp(itypi,2),i,restyp(itypj,2),j, &
epsi,sigm,chi1,chi2,chip1,chip2, &
r012 = r06**2
k0 = 332.0*(2.0*2.0)/80.0
itmp=0
+
do i=1,4
itmp=itmp+nres_molec(i)
enddo
+! write(iout,*) "itmp",itmp
do i=itmp+1,itmp+nres_molec(5)-1
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
+
xi=mod(xi,boxxsize)
if (xi.lt.0) xi=xi+boxxsize
yi=mod(yi,boxysize)
if (yj.lt.0) yj=yj+boxysize
zj=dmod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
+! write(iout,*) c(1,i),xi,xj,"xy",boxxsize
dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
xj_safe=xj
yj_safe=yj
gradcatcat(k,j)=gradcatcat(k,j)+gg(k)
enddo
+! write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj
ecationcation=ecationcation+Evan1cat+Evan2cat+Eeleccat
enddo
enddo
projects / unres4.git / blobdiff