enddo
enddo
endif
+
+
+
+ if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5)))
if (oldion.eq.1) then
do i=1,ntyp_molec(5)
- read(iion,*) msc(i,5),restok(i,5)
+ read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
print *,msc(i,5),restok(i,5)
enddo
ip(5)=0.2
enddo
print *, catprm
endif
+ allocate(catnuclprm(14,ntyp_molec(2),ntyp_molec(5)))
+ do i=1,ntyp_molec(5)
+ do j=1,ntyp_molec(2)
+ write(iout,*) i,j
+ read(iionnucl,*) (catnuclprm(k,j,i),k=1,14)
+ enddo
+ enddo
+ write(*,'(3(5x,a6)11(7x,a6))') "w1 ","w2 ","epslj ","pis1 ", &
+ "sigma0","epsi0 ","chi1 ","chip1 ","sig ","b1 ","b2 ", &
+ "b3 ","b4 ","chis1 "
+ do i=1,ntyp_molec(5)
+ do j=1,ntyp_molec(2)
+ write(*,'(3(f10.3,x),11(f12.6,x),a3,2a)') (catnuclprm(k,j,i),k=1,14), &
+ restyp(i,5),"-",restyp(j,2)
+ enddo
+ enddo
! read (iion,*) (vcatprm(k),k=1,ncatprotpram)
!----------------------------------------------------
allocate(a0thet(-ntyp:ntyp),theta0(-ntyp:ntyp))
! Ions by Aga
allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp))
- allocate(sigiso1cat(ntyp,ntyp),rborncat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
+ allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp))
- allocate(chiscat(ntyp,ntyp),wquadcat(ntyp,ntyp),chippcat(ntyp,ntyp))
+ allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp))
allocate(epsintabcat(ntyp,ntyp))
allocate(dtailcat(2,ntyp,ntyp))
allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp))
if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
- if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
- allocate (ichargecat(ntyp_molec(5)))
+! if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+
+
+ if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5)))
! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
if (oldion.eq.0) then
if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode
print *,msc(i,5),restok(i,5)
enddo
ip(5)=0.2
-
-! do i=1,ntyp
+!DIR$ NOUNROLL
+ do j=1,ntyp_molec(5)
+ do i=1,ntyp
! do j=1,ntyp_molec(5)
! write (*,*) "Im in ALAB", i, " ", j
- do i=1,1
- do j=1,1
read(iion,*) &
- epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & ! tu jest 6
- (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& !6
- chiscat(i,j),chiscat(j,i), & ! 2 w tej lini
- nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
- dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&! 4 w tej lini
- dtailcat(1,i,j),dtailcat(2,i,j), & ! 2
- epsheadcat(i,j),sig0headcat(i,j), & ! 2
+ epscat(i,j),sigmacat(i,j), &
+! chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), &
+ chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), &
+
+ (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
+! chiscat(i,j),chiscat(j,i), &
+ chis1cat(i,j),chis2cat(i,j), &
+
+ nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
+ dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&
+ dtailcat(1,i,j),dtailcat(2,i,j), &
+ epsheadcat(i,j),sig0headcat(i,j), &
!wdipcat = w1 , w2
- rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2), & ! 4
- alphapolcat(i,j),alphapolcat(j,i), & ! 2
- (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) ! 8
-! print *,epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i)
-! print *, (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j)
-! print *, chiscat(i,j),chiscat(j,i)
-! print *,nstatecat(i,j),(wstatecat(k,i,j),k=1,4)
-! print *, dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j)
-! print *, dtailcat(1,i,j),dtailcat(2,i,j)
-! print *, epsheadcat(i,j),sig0headcat(i,j)
-! print *, rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2)
-! print *, alphapolcat(i,j),alphapolcat(j,i)
-! print *, (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
+! rborncat(i,j),rborncat(j,i),&
+ rborn1cat(i,j),rborn2cat(i,j),&
+ (wqdipcat(k,i,j),k=1,2), &
+ alphapolcat(i,j),alphapolcat(j,i), &
+ (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
+! if (i.eq.1) then
+! write (iout,*) 'i= ', i, ' j= ', j
+! write (iout,*) 'epsi0= ', epscat(1,j)
+! write (iout,*) 'sigma0= ', sigmacat(1,j)
+! write (iout,*) 'chi(i,j)= ', chicat(1,j)
+! write (iout,*) 'chi(j,i)= ', chicat(j,1)
+! write (iout,*) 'chip(i,j)= ', chippcat(1,j)
+! write (iout,*) 'chip(j,i)= ', chippcat(j,1)
+! write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+! write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+! write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+! write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+! write (iout,*) 'sig1= ', sigmap1cat(1,j)
+! write (iout,*) 'chis(i,j)= ', chiscat(1,j)
+! write (iout,*) 'chis(j,i)= ', chiscat(j,1)
+! write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+! write (iout,*) 'a1= ', rborncat(j,1)
+! write (iout,*) 'a2= ', rborncat(1,j)
+! write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+! write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+! write (iout,*) 'w1= ', wqdipcat(1,1,j)
+! write (iout,*) 'w2= ', wqdipcat(2,1,j)
+! endif
+
+!
+! If ((i.eq.1).and.(j.eq.27)) then
+! write (iout,*) 'SEP'
+! Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+! Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+! endif
+
END DO
END DO
allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))
aa_aq_cat(i,j)=epsij*rrij*rrij
bb_aq_cat(i,j)=-sigeps*epsij*rrij
enddo
- enddo
+ enddo
+
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ if (i.eq.10) then
+ write (iout,*) 'i= ', i, ' j= ', j
+ write (iout,*) 'epsi0= ', epscat(i,j)
+ write (iout,*) 'sigma0= ', sigmacat(i,j)
+ write (iout,*) 'chi1= ', chi1cat(i,j)
+ write (iout,*) 'chi1= ', chi2cat(i,j)
+ write (iout,*) 'chip1= ', chipp1cat(1,j)
+ write (iout,*) 'chip2= ', chipp2cat(1,j)
+ write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+ write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+ write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+ write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+ write (iout,*) 'sig1= ', sigmap1cat(1,j)
+ write (iout,*) 'sig2= ', sigmap2cat(1,j)
+ write (iout,*) 'chis1= ', chis1cat(1,j)
+ write (iout,*) 'chis1= ', chis2cat(1,j)
+ write (iout,*) 'nstatecat(i,j)= ', nstatecat(1,j)
+ write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,1,j)
+ write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+ write (iout,*) 'dhead2= ', dheadcat(1,2,1,j)
+ write (iout,*) 'a1= ', rborn1cat(i,j)
+ write (iout,*) 'a2= ', rborn2cat(i,j)
+ write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+ write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+ write (iout,*) 'alphapol2= ', alphapolcat(j,1)
+ write (iout,*) 'w1= ', wqdipcat(1,i,j)
+ write (iout,*) 'w2= ', wqdipcat(2,i,j)
+ write (iout,*) 'debaykapcat(i,j)= ', debaykapcat(1,j)
+ endif
+
+ If ((i.eq.1).and.(j.eq.27)) then
+ write (iout,*) 'SEP'
+ Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+ Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+ endif
+
+ enddo
+ enddo
+
endif
istype(i)=istype_temp(i)
enddo
enddo
+ if ((itype(1,1).eq.ntyp1).and.itype(2,5).ne.0) then
+! I have only ions now dummy atoms in the system
+ molnum(1)=5
+ itype(1,5)=itype(2,5)
+ itype(1,1)=0
+ do i=2,nres
+ itype(i,5)=itype(i+1,5)
+ enddo
+ itype(nres,5)=0
+ nres=nres-1
+ nres_molec(1)=nres_molec(1)-1
+ endif
! if (itype(1,1).eq.ntyp1) then
! nsup=nsup-1
! nstart_sup=2
endif
! CUTOFFF ON ELECTROSTATICS
- call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
+ call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
write(iout,*) "R_CUT_ELE=",r_cut_ele
! Lipidic parameters
! enddo
buff_shield=1.0d0
endif
+ itime_mat=0
return
end subroutine read_control
!-----------------------------------------------------------------------------
open (itube,file=tubename,status='old')
call getenv_loc('IONPAR',ionname)
open (iion,file=ionname,status='old')
+ call getenv_loc('IONPAR_NUCL',ionnuclname)
+ open (iionnucl,file=ionnuclname,status='old')
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',&
readonly)
open (itube,file=tubename,status='old',action='read')
call getenv_loc('IONPAR',ionname)
open (iion,file=ionname,status='old',action='read')
+ call getenv_loc('IONPAR_NUCL',ionnuclname)
+ open (iionnucl,file=ionnuclname,status='old',action='read')
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)