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-6.83672E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2.97950E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00 0.00 1.0 1.0 1.0 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.0 1.0 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 DapBz_Wat +3.38861E-01 4.80831E+00 -7.06324E-01 0.00000E+00 -1.79590E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2.97950E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00 0.00 1.0 1.0 1.0 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.0 1.0 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Aib_Wat +3.38861E-01 4.80831E+00 -7.06324E-01 0.00000E+00 -1.79590E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2.97950E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00 0.00 1.0 1.0 1.0 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.0 1.0 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Abu_Wat +3.50339E-01 4.85725E+00 -5.88844E-01 0.00000E+00 -1.28830E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2.97950E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00 0.00 1.0 1.0 1.0 3.31407E-03 1.04186E-01 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.0 1.0 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Glu_Wat +3.50339E-01 4.85725E+00 -5.88844E-01 0.00000E+00 -1.28830E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2.97950E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00 0.00 1.0 1.0 1.0 3.31407E-03 1.04186E-01 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.0 1.0 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Glu_Wat +2.66525E-01 3.95618E+00 -5.07160E-01 0.00000E+00 -7.07736E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2.97950E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.00 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00 0.00 0.00 0.00 0.00 1.0 1.0 1.0 -4.51793E-01 8.14863E-02 0.00 0.00 0.00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.0 1.0 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Asp_Wat diff --git a/source/unres/MD.F90 b/source/unres/MD.F90 index 9fd36be..b0a54b7 100644 --- a/source/unres/MD.F90 +++ b/source/unres/MD.F90 @@ -699,6 +699,11 @@ mnum=molnum(i) iti=iabs(itype(i,mnum)) if (mnum.eq.5) iti=itype(i,mnum) +! if (itype(i,mnum).eq.ntyp1_molec(mnum)) then +! do j=1,3 +! incr(j)=d_t(j,i) +! enddo +! endif if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)& .or.mnum.ge.3) then do j=1,3 @@ -726,7 +731,7 @@ mnum=molnum(i) if (itype(i,mnum).ne.ntyp1_molec(mnum)& .and.itype(i+1,mnum).ne.ntyp1_molec(mnum)) then - if (mnum.eq.5) Ip(mnum)=Isc(itype(i,mnum),mnum) + if (mnum.eq.5) Ip(mnum)=0.0 ! write (iout,*) "i",i ! write (iout,*) "i",i," mag1",mag1," mag2",mag2 do j=1,3 @@ -922,8 +927,8 @@ do i=innt,inct-1 mnum=molnum(i) - if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum) - if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum) + if (mnum.eq.5) mp(mnum)=0.0d0 +! if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum) !c write (iout,*) i,(d_t(j,i),j=1,3),(d_t(j,i+1),j=1,3) do j=1,3 v(j)=0.5d0*(d_t(j,i)+d_t(j,i+1)) @@ -937,7 +942,11 @@ !c to the velocities of the first Calpha. do i=innt,inct mnum=molnum(i) + if (mnum.eq.5) then + iti=itype(i,mnum) + else iti=iabs(itype(i,mnum)) + endif if (itype(i,1).eq.10.or.mnum.ge.3.or. itype(i,mnum).eq.ntyp1_molec(mnum)) then !c write (iout,*) i,iti,(d_t(j,i),j=1,3) do j=1,3 @@ -961,7 +970,7 @@ do j=1,3 incr(j)=d_t(j,i+1)-d_t(j,i) enddo - if (mnum.eq.5) Ip(mnum)=Isc(itype(i,mnum),mnum) + if (mnum.eq.5) Ip(mnum)=0.0d0 !c write (iout,*) i,(incr(j),j=1,3) !c write (iout,*) "Kinetic rotp:",i,(incr(j),j=1,3) KEr_p=KEr_p+Ip(mnum)*(incr(1)*incr(1)+incr(2)*incr(2)& @@ -972,7 +981,13 @@ !c The rotational part of the side chain virtual bond do i=innt,inct mnum=molnum(i) - iti=iabs(itype(i,mnum)) +! iti=iabs(itype(i,mnum)) + if (mnum.eq.5) then + iti=itype(i,mnum) + else + iti=iabs(itype(i,mnum)) + endif + ! if (iti.ne.10.and.mnum.lt.3) then if (itype(i,1).ne.10.and.mnum.lt.3.and. itype(i,mnum).ne.ntyp1_molec(mnum)) then do j=1,3 @@ -1284,8 +1299,11 @@ write (tytul,'("time",f8.2)') totT if(mdpdb) then + write(iout,*) "before hairpin" call hairpin(.true.,nharp,iharp) + write(iout,*) "before secondary" call secondary2(.true.) + write(iout,*) "before pdbout" call pdbout(potE,tytul,ipdb) ! call enerprint(potEcomp) else @@ -2272,6 +2290,10 @@ ! call ginv_mult(fric_work, d_af_work) ! call ginv_mult(stochforcvec, d_as_work) #ifdef FIVEDIAG + write(iout,*) "forces before fivediaginv" + do i=1,dimen*3 + write(iout,*) "fricwork",i,fric_work(i) + enddo call fivediaginv_mult(dimen,fric_work, d_af_work) call fivediaginv_mult(dimen,stochforcvec, d_as_work) if (large) then @@ -2382,9 +2404,11 @@ ! include 'COMMON.INTERACT' ! include 'COMMON.IOUNITS' ! include 'COMMON.NAMES' - real(kind=8),dimension(6*nres) :: stochforcvec,d_as_work1 !(MAXRES6) maxres6=6*maxres + real(kind=8),dimension(:),allocatable :: stochforcvec,d_as_work1 !(MAXRES6) maxres6=6*maxres real(kind=8) :: cos60 = 0.5d0, sin60 = 0.86602540378443864676d0 integer :: i,j,ind,inres,mnum + if (.not.allocated(stochforcvec)) allocate(stochforcvec(6*nres)) + if (.not.allocated(d_as_work1)) allocate(d_as_work1(6*nres)) ! Revised 3/31/05 AL: correlation between random contributions to ! position and velocity increments included. ! The correlation coefficients are calculated at low-friction limit. @@ -3265,7 +3289,7 @@ ! include 'COMMON.TIME1' real(kind=8) :: xv,sigv,lowb,highb ,Ek1 #ifdef FIVEDIAG - integer ichain,n,innt,inct,ibeg,ierr + integer ichain,n,innt,inct,ibeg,ierr,innt_org real(kind=8) ,allocatable, dimension(:):: work integer,allocatable,dimension(:) :: iwork ! double precision Ghalf(mmaxres2_chain),Geigen(maxres2_chain),& @@ -3311,7 +3335,7 @@ EK=0.0d0 Ek3=0.0d0 #ifdef DEBUG - write(iout,*), nchain + write(iout,*), "nchain",nchain #endif do ichain=1,nchain ind=0 @@ -3320,7 +3344,9 @@ ! ghalf=0.0d0 n=dimen_chain(ichain) innt=iposd_chain(ichain) - if (molnum(innt).eq.5) go to 137 +! innt_org= + innt_org=chain_border(1,ichain) + if ((molnum(innt_org).eq.5).or.(molnum(innt_org).eq.4)) go to 137 if(.not.allocated(ghalf)) print *,"COCO" if(.not.allocated(Ghalf)) allocate(Ghalf(1300*(1300+1)/2)) ghalf=0.0d0 @@ -3394,30 +3420,32 @@ enddo #endif 137 continue - write(iout,*) "HERE,",n + write(iout,*) "HERE,",n,innt + innt_org=chain_border(1,ichain) xv=0.0d0 ii=0 do i=1,n do k=1,3 ii=ii+1 - if (molnum(innt).eq.5) geigen(i)=1.0/msc(itype(innt+i-1,5),5) - + mnum=molnum(innt_org) + if (molnum(innt_org).ge.4) geigen(i)=3.0/msc(itype(innt_org+i-1,mnum),mnum) +! if (molnum(innt).eq.5) write(iout,*) "typ",i,innt-1+i,itype(innt+i-1,5) sigv=dsqrt((Rb*t_bath)/geigen(i)) lowb=-5*sigv highb=5*sigv d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb) EK=EK+0.5d0*geigen(i)*d_t_work_new(ii)**2 -! write (iout,*) "i",i," ii",ii," geigen",geigen(i), & -! " d_t_work_new",d_t_work_new(ii) + write (iout,*) "i",i," ii",ii," geigen",geigen(i), & + " d_t_work_new",d_t_work_new(ii),innt_org+i-1 enddo enddo - if (molnum(innt).eq.5) then - + if (molnum(innt_org).ge.4) then + mnum=molnum(innt_org) do k=1,3 do i=1,n ind=(i-1)*3+k d_t_work(ind)=0.0d0 - masinv=1.0/msc(itype(innt+i-1,5),5) + masinv=1.0d0/msc(itype(innt_org+i-1,mnum),mnum) d_t_work(ind)=d_t_work(ind)& +masinv*d_t_work_new((i-1)*3+k) enddo @@ -3503,10 +3531,23 @@ d_t(:,0)=d_t(:,1) d_t(:,1)=0.0d0 endif + if (large) then + write (iout,*) + write (iout,*) "Random vel after 1st transf the Calpha,SC space" + write (iout,'(3hORG,1h(,i5,1h),3f10.5)') 0,(d_t(j,0),j=1,3) + do i=1,nres + mnum=molnum(i) + write (iout,'(a3,1h(,i5,1h),3f10.5,3x,3f10.5)')& + restyp(itype(i,mnum),mnum),i,(d_t(j,i),j=1,3),(d_t(j,i+nres),j=1,3) + enddo + endif + !c d_a(:,0)=d_a(:,1) !c d_a(:,1)=0.0d0 !c write (iout,*) "Shifting accelerations" do ichain=2,nchain + write(iout,*) "nchain",ichain,chain_border1(1,ichain),molnum(chain_border1(1,ichain)) + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle !c write (iout,*) "ichain",chain_border1(1,ichain)-1, !c & chain_border1(1,ichain) d_t(:,chain_border1(1,ichain)-1)=d_t(:,chain_border1(1,ichain)) @@ -3514,6 +3555,7 @@ enddo !c write (iout,*) "Adding accelerations" do ichain=2,nchain + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle !c write (iout,*) "chain",ichain,chain_border1(1,ichain)-1, !c & chain_border(2,ichain-1) d_t(:,chain_border1(1,ichain)-1)=& @@ -3523,10 +3565,23 @@ do ichain=2,nchain write (iout,*) "chain",ichain,chain_border1(1,ichain)-1,& chain_border(2,ichain-1) + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle + d_t(:,chain_border1(1,ichain)-1)=& d_t(:,chain_border1(1,ichain)-1)+d_t(:,chain_border(2,ichain-1)) d_t(:,chain_border(2,ichain-1))=0.0d0 enddo + if (large) then + write (iout,*) + write (iout,*) "Random vel after 2nd transf the Calpha,SC space" + write (iout,'(3hORG,1h(,i5,1h),3f10.5)') 0,(d_t(j,0),j=1,3) + do i=1,nres + mnum=molnum(i) + write (iout,'(a3,1h(,i5,1h),3f10.5,3x,3f10.5)')& + restyp(itype(i,mnum),mnum),i,(d_t(j,i),j=1,3),(d_t(j,i+nres),j=1,3) + enddo + endif + #else ibeg=0 !c do j=1,3 @@ -4690,7 +4745,7 @@ M_PEP=0.0d0 do i=nnt,nct-1 mnum=molnum(i) - if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum) +! if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum) write(iout,*) "WTF",itype(i,mnum),i,mnum,mp(mnum) ! if (itype(i,mnum).eq.ntyp1_molec(mnum)) cycle M_PEP=M_PEP+mp(mnum) @@ -4705,10 +4760,11 @@ M_SC=0.0d0 do i=nnt,nct mnum=molnum(i) - if (mnum.ge.5) cycle +! if (mnum.ge.5) cycle iti=iabs(itype(i,mnum)) M_SC=M_SC+msc(iabs(iti),mnum) inres=i+nres + if (mnum.ge.4) inres=i do j=1,3 cm(j)=cm(j)+msc(iabs(iti),mnum)*c(j,inres) enddo @@ -4719,7 +4775,7 @@ ! write(iout,*) "Center of mass:",cm do i=nnt,nct-1 mnum=molnum(i) - if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum) +! if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum) do j=1,3 pr(j)=c(j,i)+0.5d0*dc(j,i)-cm(j) enddo @@ -4739,8 +4795,9 @@ do i=nnt,nct mnum=molnum(i) iti=iabs(itype(i,mnum)) - if (mnum.ge.5) cycle +! if (mnum.ge.5) cycle inres=i+nres + if (mnum.ge.4) inres=i do j=1,3 pr(j)=c(j,inres)-cm(j) enddo @@ -5021,7 +5078,7 @@ summas=0.0d0 do i=nnt,nct mnum=molnum(i) - if (mnum.ge.5) mp(mnum)=msc(itype(i,mnum),mnum) +! if (mnum.ge.4) mp(mnum)=msc(itype(i,mnum),mnum) if (i.lt.nct) then summas=summas+mp(mnum) do j=1,3 @@ -5029,11 +5086,11 @@ ! print *,i,j,vv(j),d_t(j,i) enddo endif - if (mnum.ne.4) then +! if (mnum.ne.4) then amas=msc(iabs(itype(i,mnum)),mnum) - else - amas=0.0d0 - endif +! else +! amas=0.0d0 +! endif summas=summas+amas if (itype(i,mnum).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)& .and.(mnum.lt.4)) then @@ -5932,6 +5989,7 @@ !c innt=chain_border(1,1) !c inct=chain_border(2,1) do i=innt,inct + mnum=molnum(i) vvec(ind+1)=v_work(j,i) ind=ind+1 ! if (iabs(itype(i)).ne.10) then @@ -6152,7 +6210,7 @@ ! include 'COMMON.IOUNITS' integer :: IERROR integer :: i,j,ind,ind1,m,ichain,innt,inct - logical :: lprn = .false. + logical :: lprn = .true. real(kind=8) :: dtdi !el ,gamvec(2*nres) !el real(kind=8),dimension(2*nres,2*nres) :: ginvfric,fcopy ! real(kind=8),allocatable,dimension(:,:) :: fcopy @@ -6261,12 +6319,11 @@ enddo !c DU1fric part do ichain=1,nchain - mnum=molnum(i) - ind=iposd_chain(ichain) innt=chain_border(1,ichain) inct=chain_border(2,ichain) do i=innt,inct + mnum=molnum(i) if (iabs(itype(i,1)).ne.10.and.mnum.le.2) then ind=ind+2 else @@ -6277,11 +6334,11 @@ enddo !c DU2fric part do ichain=1,nchain - mnum=molnum(i) ind=iposd_chain(ichain) innt=chain_border(1,ichain) inct=chain_border(2,ichain) do i=innt,inct-1 + mnum=molnum(i) if (iabs(itype(i,1)).ne.10.and.mnum.le.2) then DU2fric(ind)=gamvec(i-nnt+1)/4 DU2fric(ind+1)=0.0d0 diff --git a/source/unres/REMD.F90 b/source/unres/REMD.F90 index 8649b12..0405dbb 100644 --- a/source/unres/REMD.F90 +++ b/source/unres/REMD.F90 @@ -49,9 +49,9 @@ ! the line below might be wrong #ifdef FIVEDIAG real(kind=8) :: rs(2*nres),xsolv(2*nres) -#ifdef CHECK5DSOL +!#ifdef CHECK5DSOL real(kind=8) :: rscheck(2*nres),rsold(2*nres) -#endif +!#endif #endif logical :: lprn = .false. !el common /cipiszcze/ itime @@ -111,11 +111,11 @@ endif #ifdef CHECK5DSOL ! Check the solution - call fivediagmult(n,DMorig(innt),DU1orig(innt),DU2orig(innt), - & xsolv,rscheck) + call fivediagmult(n,DMorig(innt),DU1orig(innt),DU2orig(innt),& + xsolv,rscheck) do i=1,n - write(iout,*) "i",i,"rsold",rsold(i),"rscheck",rscheck(i), - & "ratio",rscheck(i)/rsold(i) + write(iout,*) "i",i,"rsold",rsold(i),"rscheck",rscheck(i),& + "ratio",rscheck(i)/rsold(i) enddo ! end check #endif @@ -176,6 +176,8 @@ #define CHUJ #ifdef CHUJ do ichain=2,nchain +!TEST 27.06.2023 godz 16.00 + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle !c write (iout,*) "ichain",chain_border1(1,ichain)-1, !c & chain_border1(1,ichain) d_a(:,chain_border1(1,ichain)-1)=d_a(:,chain_border1(1,ichain)) @@ -183,6 +185,7 @@ enddo !c write (iout,*) "Adding accelerations" do ichain=2,nchain + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle !c write (iout,*) "chain",ichain,chain_border1(1,ichain)-1, !c & chain_border(2,ichain-1) d_a(:,chain_border1(1,ichain)-1)=& @@ -504,6 +507,7 @@ mnum=molnum(innt) inct=chain_border(2,ichain) if (mnum.eq.5) mp(mnum)=0.0 + if (mnum.eq.5) ip(mnum)=0.0 ! if (mnum.eq.5) mp(mnum)=msc(itype(innt,mnum),mnum) DM(ind)=mp(mnum)/4+ip(mnum)/4 if (iabs(itype(innt,1)).eq.10.or.molnum(innt).gt.2) then @@ -523,6 +527,7 @@ ! if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum) ! if (mnum.eq.5) ip(mnum)=isc(itype(i,mnum),mnum) if (mnum.eq.5) mp(mnum)=0.0 + if (mnum.eq.5) ip(mnum)=0.0 ! if (mnum.eq.5) mp(mnum)=msc(itype(i,mnum),mnum) DM(ind)=2*ip(mnum)/4+mp(mnum)/2 if (iabs(itype(i,1)).eq.10.or.molnum(i).gt.2) then @@ -605,7 +610,8 @@ enddo DMorig=DM DU1orig=DU1 - DU2orig=DU2 + DU2orig=DU2 + gmatout=.true. if (gmatout) then write (iout,*)"The upper part of the five-diagonal inertia matrix" endif @@ -1082,11 +1088,26 @@ subroutine fivediaginv_mult(ndim,forces,d_a_vec) use energy_data, only:nchain,chain_border,nct,nnt,molnum,& chain_border1,itype + use geometry_data, only: nside integer ndim - double precision forces(3*ndim),accel(3,0:maxres2),rs(ndim), & - xsolv(ndim),d_a_vec(6*nres) + + real(kind=8),dimension(:),allocatable ::forces,d_a_vec + real(kind=8),dimension(:),allocatable :: xsolv,rs + real(kind=8),dimension(:,:),allocatable :: accel integer i,j,ind,ichain,n,iposc,innt,inct,inct_prev,mnum accel=0.0d0 +!#define DEBUG + if (.not.allocated(forces)) allocate(forces(6*nres)) + if (.not.allocated(d_a_vec)) allocate(d_a_vec(6*nres)) + if (.not.allocated(xsolv)) allocate(xsolv(3*ndim)) + if (.not.allocated(rs)) allocate(rs(3*ndim)) + if (.not.allocated(accel)) allocate(accel(3,0:2*nres)) + +#ifdef DEBUG + do i=1,6*nres + write(iout,*) "received forces",i,forces(i) + enddo +#endif do j=1,3 !Compute accelerations in Calpha and SC do ichain=1,nchain @@ -1095,12 +1116,16 @@ innt=chain_border(1,ichain) inct=chain_border(2,ichain) do i=iposc,iposc+n-1 +! write(iout,*) "index",3*(i-1)+j,forces(3*(i-1)+j) rs(i-iposc+1)=forces(3*(i-1)+j) enddo #ifdef DEBUG - write (iout,*) "j",j," chain",ichain + write (iout,*) "j",j," chain",ichain,"n",n + write (iout,*) "innt",innt,inct,iposc write (iout,*) "rs" - write (iout,'(f10.5)') (rs(i),i=1,n) + do i=1,n + write (iout,'(i5,f10.5)') i,rs(i) + enddo #endif call FDISYS (n,DM(iposc),DU1(iposc),DU2(iposc),rs,xsolv) #ifdef DEBUG @@ -1125,8 +1150,8 @@ #ifdef DEBUG write (iout,*) "accel in CA-SC basis" do i=1,nres - write (iout,'(i5,3f10.5,5x,3f10.5)') i,(accel(j,i),j=1,3), - & (accel(j,i+nres),j=1,3) + write (iout,'(i5,3f10.5,5x,3f10.5)') i,(accel(j,i),j=1,3),& + (accel(j,i+nres),j=1,3) enddo write (iout,*) "nnt",nnt #endif @@ -1155,11 +1180,13 @@ accel(:,1)=0.0d0 endif do ichain=2,nchain + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle accel(:,chain_border1(1,ichain)-1)= & accel(:,chain_border1(1,ichain)) accel(:,chain_border1(1,ichain))=0.0d0 enddo do ichain=2,nchain + if (molnum(chain_border1(1,ichain)+1).eq.5) cycle accel(:,chain_border1(1,ichain)-1)= & accel(:,chain_border1(1,ichain)-1) & +accel(:,chain_border(2,ichain-1)) @@ -1197,7 +1224,7 @@ #endif return end subroutine - +#undef DEBUG #else !----------------------------------------------------------------------------- diff --git a/source/unres/compare.F90 b/source/unres/compare.F90 index 6d00c0a..1dfe01e 100644 --- a/source/unres/compare.F90 +++ b/source/unres/compare.F90 @@ -161,15 +161,16 @@ ! include 'COMMON.FFIELD' ! include 'COMMON.NAMES' integer :: ncont - integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres) + integer,dimension(:,:),allocatable :: icont !(2,maxcont) (maxcont=12*maxres) integer :: nharp integer,dimension(4,nres) :: iharp !(4,nres/3)(4,maxres/3) logical :: lprint,not_done real(kind=8) :: rcomp=6.0d0 !el local variables integer :: i,j,kkk,k,i1,i2,it1,it2,j1,ii1,jj1 -! allocate(icont(2,100*nres)) - + if (.not.allocated(icont)) then + allocate(icont(2,100*nres_molec(1)+1)) + endif ncont=0 kkk=0 ! print *,'nnt=',nnt,' nct=',nct @@ -269,8 +270,8 @@ real(kind=8) :: ael6_i,ael3_i real(kind=8),dimension(2,2) :: app_,bpp_,rpp_ integer :: ncont - integer,dimension(2,100*nres) :: icont !(2,100*nres)(2,maxcont) (maxcont=12*maxres) - real(kind=8),dimension(100*nres) :: econt !(maxcont) + integer,dimension(:,:),allocatable :: icont !(2,100*nres)(2,maxcont) (maxcont=12*maxres) + real(kind=8),dimension(:),allocatable :: econt !(maxcont) !el local variables integer :: i,j,k,iteli,itelj,i1,i2,it1,it2,ic1,ic2 real(kind=8) :: elcutoff,elecutoff_14,rri,ees,evdw @@ -292,7 +293,12 @@ data elpp_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/ !el allocate(econt(100*nres)) !(maxcont) - + if (.not.allocated(icont)) then + allocate(icont(2,100*nres_molec(1)+1)) + endif + if (.not.allocated(econt)) then + allocate(econt(100*nres_molec(1)+1)) + endif elcutoff = -0.3d0 elecutoff_14 = -0.5d0 if (lprint) write (iout,'(a)') & @@ -483,7 +489,7 @@ ! include 'COMMON.CONTROL' integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,& iii1,jjj1 - integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres) + integer,dimension(:,:),allocatable :: icont !(2,maxcont) (maxcont=12*maxres) integer,dimension(nres,0:4) :: isec !(maxres,4) integer,dimension(nres) :: nsec !(maxres) logical :: lprint,not_done !,freeres @@ -491,7 +497,9 @@ !el external freeres !el allocate(icont(2,100*nres),isec(nres,4),nsec(nres)) - + if (.not.allocated(icont)) then + allocate(icont(2,100*nres+1)) + endif if(.not.dccart) call chainbuild_cart if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3) !d call write_pdb(99,'sec structure',0d0) @@ -2373,9 +2381,9 @@ ! include 'COMMON.IOUNITS' ! include 'COMMON.DISTFIT' - integer :: ncont,icont(2,nres*nres/2),isec(nres,3) + integer :: ncont,isec(nres,3) logical :: lprint,not_done - real(kind=4) :: dcont(nres*nres/2),d + real(kind=4) :: d real(kind=4) :: rcomp = 7.0 real(kind=4) :: rbeta = 5.2 real(kind=4) :: ralfa = 5.2 @@ -2383,6 +2391,14 @@ real(kind=8),dimension(3) :: xpi,xpj integer :: i,k,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,iii1,jjj1,& nhelix + integer, dimension(:,:),allocatable :: icont + real(kind=4),dimension(:),allocatable :: dcont + if (.not.allocated(icont)) then + allocate(icont(2,100*nres_molec(1)+1)) + endif + if (.not.allocated(dcont)) then + allocate(dcont(100*nres_molec(1)+1)) + endif call chainbuild_cart !d call write_pdb(99,'sec structure',0d0) ncont=0 @@ -2410,6 +2426,7 @@ (xpi(2)-xpj(2))*(xpi(2)-xpj(2)) + & (xpi(3)-xpj(3))*(xpi(3)-xpj(3)) if ( d.lt.rcomp*rcomp) then + if (ncont.gt.(100*nres_molec(1)+1)) ncont=100*nres_molec(1)+1 ncont=ncont+1 icont(1,ncont)=i icont(2,ncont)=j diff --git a/source/unres/energy.F90 b/source/unres/energy.F90 index 572dd3e..d4be24e 100644 --- a/source/unres/energy.F90 +++ b/source/unres/energy.F90 @@ -12731,9 +12731,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! print *,i,j,gg_lipi(3),gg_lipj(3),sss_ele_cut ! write (iout,*) "gg",(gg(k),k=1,3) do k=1,3 - gradpepcatx(k,i)=gradpepcatx(k,i)-gg(k) & + gradpepcatx(k,i)=gradpepcatx(k,i)-gg(k)*sss_ele_cut & +(eom12*(dc_norm(k,j)-om12*dc_norm(k,nres+i)) & - +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv + +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*sss_ele_cut ! gradpepcatx(k,j)=gradpepcatx(k,j)+gg(k) & ! +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,j)) & @@ -12748,8 +12748,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! Calculate the components of the gradient in DC and X ! do l=1,3 - gradpepcat(l,i)=gradpepcat(l,i)-gg(l) - gradpepcat(l,j)=gradpepcat(l,j)+gg(l) + gradpepcat(l,i)=gradpepcat(l,i)-gg(l)*sss_ele_cut + gradpepcat(l,j)=gradpepcat(l,j)+gg(l)*sss_ele_cut enddo end subroutine sc_grad_cat @@ -12769,20 +12769,21 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! eom2=0.0d0 ! eom12=evdwij*eps1_om12 ! end diagnostics +! write (iout,*) "gg",(gg(k),k=1,3) do k=1,3 dcosom1(k) = rij * (dc_norm(k,i) - om1 * erij(k)) dcosom2(k) = rij * (dc_norm(k,nres+j) - om2 * erij(k)) gg(k) = gg(k) + eom1 * dcosom1(k) + eom2 * dcosom2(k) - gvdwc_pepbase(k,i)= gvdwc_pepbase(k,i) +0.5*(- gg(k)) & + gradpepcat(k,i)= gradpepcat(k,i) +sss_ele_cut*(0.5*(- gg(k)) & + (-eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,i)))& *dsci_inv*2.0 & - - (eom1*(erij(k)-om1*dc_norm(k,i)))*dsci_inv*2.0 - gvdwc_pepbase(k,i+1)= gvdwc_pepbase(k,i+1) +0.5*(- gg(k)) & + - (eom1*(erij(k)-om1*dc_norm(k,i)))*dsci_inv*2.0) + gradpepcat(k,i+1)= gradpepcat(k,i+1) +sss_ele_cut*(0.5*(- gg(k)) & - (-eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,i))) & *dsci_inv*2.0 & - + (eom1*(erij(k)-om1*dc_norm(k,i)))*dsci_inv*2.0 - gradpepcat(k,j)=gradpepcat(k,j)+gg(k) + + (eom1*(erij(k)-om1*dc_norm(k,i)))*dsci_inv*2.0) + gradpepcat(k,j)=gradpepcat(k,j)+gg(k)*sss_ele_cut enddo end subroutine sc_grad_cat_pep @@ -23774,7 +23775,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,& dist_temp, dist_init,ssgradlipi,ssgradlipj, & sslipi,sslipj,faclip,alpha_sco - integer :: ii + integer :: ii,ki real(kind=8) :: fracinbuf real (kind=8) :: escpho real (kind=8),dimension(4):: ener @@ -23806,7 +23807,10 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! enddo ! go to 17 ! do i=1,nres_molec(1)-1 ! loop over all peptide groups needs parralelization - do i=ibond_start,ibond_end +! do i=ibond_start,ibond_end + do ki=g_listcatscnorm_start,g_listcatscnorm_end + i=newcontlistcatscnormi(ki) + j=newcontlistcatscnormj(ki) ! print *,"I am in EVDW",i itypi=iabs(itype(i,1)) @@ -23823,7 +23827,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dyi=dc_norm(2,nres+i) dzi=dc_norm(3,nres+i) dsci_inv=vbld_inv(i+nres) - do j=itmp+1,itmp+nres_molec(5) +! do j=itmp+1,itmp+nres_molec(5) ! Calculate SC interaction energy. itypj=iabs(itype(j,5)) @@ -23848,6 +23852,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! zj=boxshift(zj-zi,boxzsize) ! write(iout,*) "xj,yj,zj", xj,yj,zj,boxxsize + dxj=0.0 + dyj=0.0 + dzj=0.0 ! dxj = dc_norm( 1, nres+j ) ! dyj = dc_norm( 2, nres+j ) ! dzj = dc_norm( 3, nres+j ) @@ -23957,6 +23964,11 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! rij holds 1/(distance of Calpha atoms) rrij = 1.0D0 / ( xj*xj + yj*yj + zj*zj) rij = dsqrt(rrij) + sss_ele_cut=sscale_ele(1.0d0/(rij)) + sss_ele_grad=sscagrad_ele(1.0d0/(rij)) +! print *,sss_ele_cut,sss_ele_grad,& +! 1.0d0/(rij),r_cut_ele,rlamb_ele + if (sss_ele_cut.le.0.0) cycle CALL sc_angular ! this should be in elgrad_init but om's are calculated by sc_angular ! which in turn is used by older potentials @@ -24007,15 +24019,15 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! END IF !#else evdw = evdw & - + evdwij + + evdwij*sss_ele_cut !#endif c1 = c1 * eps1 * eps2rt**2 * eps3rt**2 fac = -expon * (c1 + evdwij) * rij_shift sigder = fac * sigder ! Calculate distance derivative - gg(1) = fac - gg(2) = fac - gg(3) = fac + gg(1) = fac*sss_ele_cut+evdwij*sss_ele_grad + gg(2) = fac*sss_ele_cut+evdwij*sss_ele_grad + gg(3) = fac*sss_ele_cut+evdwij*sss_ele_grad ! print *,"GG(1),distance grad",gg(1) fac = chis1 * sqom1 + chis2 * sqom2 & - 2.0d0 * chis12 * om1 * om2 * om12 @@ -24034,8 +24046,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dtop = b1cav * ((Lambf / (2.0d0 * eagle)) + (b2cav * Lambf)) dbot = 12.0d0 * b4cav * bat * Lambf - dFdR = ((dtop * bot - top * dbot) / botsq) * sparrow - + dFdR = ((dtop * bot - top * dbot) / botsq) * sparrow*sss_ele_cut+& + Fcav*sss_ele_grad + Fcav=Fcav*sss_ele_cut dtop = b1cav * ((Chif / (2.0d0 * eagle)) + (b2cav * Chif)) dbot = 12.0d0 * b4cav * bat * Chif eagle = Lambf * pom @@ -24075,61 +24088,47 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! isel = iabs(Qi) + 1 ! ion is always charged so iabs(Qj) ! print *,i,itype(i,1),isel IF (isel.eq.0) THEN -!c! No charges - do nothing eheadtail = 0.0d0 - ELSE IF (isel.eq.1) THEN -!c! Nonpolar-charge interactions if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then Qi=Qi*2 Qij=Qij*2 endif - CALL enq_cat(epol) eheadtail = epol -! eheadtail = 0.0d0 - ELSE IF (isel.eq.3) THEN -!c! Dipole-charge interactions if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then Qi=Qi*2 Qij=Qij*2 endif -! write(iout,*) "KURWA0",d1 - CALL edq_cat(ecl, elj, epol) eheadtail = ECL + elj + epol -! eheadtail = 0.0d0 - ELSE IF ((isel.eq.2)) THEN - -!c! Same charge-charge interaction ( +/+ or -/- ) if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then Qi=Qi*2 Qij=Qij*2 endif - CALL eqq_cat(Ecl,Egb,Epol,Fisocav,Elj) eheadtail = ECL + Egb + Epol + Fisocav + Elj -! eheadtail = 0.0d0 - -! ELSE IF ((isel.eq.2.and. & -! iabs(Qi).eq.1).and. & -! nstate(itypi,itypj).ne.1) THEN -!c! Different charge-charge interaction ( +/- or -/+ ) -! if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then -! Qi=Qi*2 -! Qij=Qij*2 -! endif -! if ((itype(j,1).eq.27).or.(itype(j,1).eq.26).or.(itype(j,1).eq.25)) then -! Qj=Qj*2 -! Qij=Qij*2 -! endif -! -! CALL energy_quad(istate,eheadtail,Ecl,Egb,Epol,Fisocav,Elj,Equad) END IF ! this endif ends the "catch the gly-gly" at the beggining of Fcav - else - write(iout,*) "not yet implemented",j,itype(j,5) + else ! here is water and other molecules + isel = iabs(Qi)+2 +! isel=2 +! if (isel.eq.4) isel=2 + if (isel.eq.2) then + eheadtail = 0.0d0 + else if (isel.eq.3) then + if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then + Qi=Qi*2 + Qij=Qij*2 + endif + call eqd_cat(ecl,elj,epol) + eheadtail = ECL + elj + epol + else if (isel.eq.4) then + call edd_cat(ecl) + eheadtail = ECL + endif +! write(iout,*) "not yet implemented",j,itype(j,5) endif !! endif ! turn off electrostatic evdw = evdw + Fcav + eheadtail @@ -24156,14 +24155,18 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c!------------------------------------------------------------------- !c! NAPISY KONCOWE END DO ! j - END DO ! i +! END DO ! i !c write (iout,*) "Number of loop steps in EGB:",ind !c energy_dec=.false. ! print *,"EVDW KURW",evdw,nres !!! return 17 continue ! go to 23 - do i=ibond_start,ibond_end +! do i=ibond_start,ibond_end + + do ki=g_listcatpnorm_start,g_listcatpnorm_end + i=newcontlistcatpnormi(ki) + j=newcontlistcatpnormj(ki) ! print *,"I am in EVDW",i itypi=10 ! the peptide group parameters are for glicine @@ -24179,7 +24182,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dyi=dc_norm(2,i) dzi=dc_norm(3,i) dsci_inv=vbld_inv(i+1)/2.0 - do j=itmp+1,itmp+nres_molec(5) +! do j=itmp+1,itmp+nres_molec(5) ! Calculate SC interaction energy. itypj=iabs(itype(j,5)) @@ -24304,15 +24307,22 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dCAVdOM1 = 0.0d0 dCAVdOM2 = 0.0d0 dCAVdOM12 = 0.0d0 - dscj_inv = vbld_inv(j+nres) + dscj_inv = 0.0d0 ! vbld_inv(j+nres) ! print *,i,j,dscj_inv,dsci_inv ! rij holds 1/(distance of Calpha atoms) rrij = 1.0D0 / ( xj*xj + yj*yj + zj*zj) rij = dsqrt(rrij) + sss_ele_cut=sscale_ele(1.0d0/(rij)) + sss_ele_grad=sscagrad_ele(1.0d0/(rij)) +! print *,sss_ele_cut,sss_ele_grad,& +! 1.0d0/(rij),r_cut_ele,rlamb_ele + if (sss_ele_cut.le.0.0) cycle CALL sc_angular ! this should be in elgrad_init but om's are calculated by sc_angular ! which in turn is used by older potentials ! om = omega, sqom = om^2 + om2=0.0d0 + om12=0.0d0 sqom1 = om1 * om1 sqom2 = om2 * om2 sqom12 = om12 * om12 @@ -24356,15 +24366,15 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! END IF !#else evdw = evdw & - + evdwij + + evdwij*sss_ele_cut !#endif c1 = c1 * eps1 * eps2rt**2 * eps3rt**2 fac = -expon * (c1 + evdwij) * rij_shift sigder = fac * sigder ! Calculate distance derivative - gg(1) = fac - gg(2) = fac - gg(3) = fac + gg(1) = fac*sss_ele_cut+evdwij*sss_ele_grad + gg(2) = fac*sss_ele_cut+evdwij*sss_ele_grad + gg(3) = fac*sss_ele_cut+evdwij*sss_ele_grad fac = chis1 * sqom1 + chis2 * sqom2 & - 2.0d0 * chis12 * om1 * om2 * om12 @@ -24385,20 +24395,24 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dtop = b1cav * ((Lambf / (2.0d0 * eagle)) + (b2cav * Lambf)) dbot = 12.0d0 * b4cav * bat * Lambf - dFdR = ((dtop * bot - top * dbot) / botsq) * sparrow - + dFdR = ((dtop * bot - top * dbot) / botsq) * sparrow*sss_ele_cut+& + Fcav*sss_ele_grad + Fcav=Fcav*sss_ele_cut dtop = b1cav * ((Chif / (2.0d0 * eagle)) + (b2cav * Chif)) dbot = 12.0d0 * b4cav * bat * Chif eagle = Lambf * pom dFdOM1 = -(chis1 * om1 - chis12 * om2 * om12) / (eagle) + dFdOM2 = -(chis2 * om2 - chis12 * om1 * om12) / (eagle) dFdOM12 = chis12 * (chis1 * om1 * om12 - om2) & * (chis2 * om2 * om12 - om1) / (eagle * pom) dFdL = ((dtop * bot - top * dbot) / botsq) dCAVdOM1 = dFdL * ( dFdOM1 ) - dCAVdOM2 = dFdL * ( dFdOM2 ) - dCAVdOM12 = dFdL * ( dFdOM12 ) +! dCAVdOM2 = dFdL * ( dFdOM2 ) +! dCAVdOM12 = dFdL * ( dFdOM12 ) + dCAVdOM2=0.0d0 + dCAVdOM12=0.0d0 DO k= 1, 3 ertail(k) = Rtail_distance(k)/Rtail @@ -24433,8 +24447,11 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! eheadtail = 0.0d0 else !HERE WATER and other types of molecules solvents will be added - write(iout,*) "not yet implemented" +! write(iout,*) "not yet implemented" + CALL edd_cat_pep(ecl) + eheadtail=ecl ! CALL edd_cat_pep +! eheadtail=0.0d0 endif evdw = evdw + Fcav + eheadtail ! if (evdw.gt.1.0d6) then @@ -24455,7 +24472,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c!------------------------------------------------------------------- !c! NAPISY KONCOWE END DO ! j - END DO ! i +! END DO ! i !c write (iout,*) "Number of loop steps in EGB:",ind !c energy_dec=.false. ! print *,"EVDW KURW",evdw,nres @@ -24505,6 +24522,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! do i=1,nres_molec(1)-1 ! loop over all peptide groups needs parralelization do i=ibond_start,ibond_end ! cycle + if ((itype(i,1).eq.ntyp1).or.(itype(i+1,1).eq.ntyp1)) cycle ! leave dummy atoms xi=0.5d0*(c(1,i)+c(1,i+1)) yi=0.5d0*(c(2,i)+c(2,i+1)) @@ -26818,7 +26836,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,& dist_temp, dist_init,ssgradlipi,ssgradlipj, & sslipi,sslipj,faclip,alpha_sco - integer :: ii + integer :: ii,icont real(kind=8) :: fracinbuf real (kind=8) :: escpho real (kind=8),dimension(4):: ener @@ -26839,8 +26857,12 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! sss_ele_cut=1.0d0 countss=0 ! print *,"EVDW KURW",evdw,nres - do i=iatsc_s,iatsc_e +! do i=iatsc_s,iatsc_e ! print *,"I am in EVDW",i + do icont=g_listscsc_start,g_listscsc_end + i=newcontlisti(icont) + j=newcontlistj(icont) + itypi=iabs(itype(i,1)) ! if (i.ne.47) cycle if (itypi.eq.ntyp1) cycle @@ -26862,8 +26884,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! ! Calculate SC interaction energy. ! - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) +! do iint=1,nint_gr(i) +! do j=istart(i,iint),iend(i,iint) ! print *,"JA PIER",i,j,iint,istart(i,iint),iend(i,iint) IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN call dyn_ssbond_ene(i,j,evdwij,countss) @@ -27041,6 +27063,12 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! rij holds 1/(distance of Calpha atoms) rrij = 1.0D0 / ( xj*xj + yj*yj + zj*zj) rij = dsqrt(rrij) + sss_ele_cut=sscale_ele(1.0d0/(rij)) + sss_ele_grad=sscagrad_ele(1.0d0/(rij)) +! print *,sss_ele_cut,sss_ele_grad,& +! 1.0d0/(rij),r_cut_ele,rlamb_ele + if (sss_ele_cut.le.0.0) cycle + !---------------------------- CALL sc_angular ! this should be in elgrad_init but om's are calculated by sc_angular @@ -27082,7 +27110,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ! END IF !#else evdw = evdw & - + evdwij + + evdwij*sss_ele_cut !#endif c1 = c1 * eps1 * eps2rt**2 * eps3rt**2 @@ -27090,9 +27118,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! sigder = fac * sigder ! fac = rij * fac ! Calculate distance derivative - gg(1) = fac - gg(2) = fac - gg(3) = fac + gg(1) = fac*sss_ele_cut+evdwij*sss_ele_grad + gg(2) = fac*sss_ele_cut+evdwij*sss_ele_grad + gg(3) = fac*sss_ele_cut+evdwij*sss_ele_grad ! if (b2.gt.0.0) then fac = chis1 * sqom1 + chis2 * sqom2 & - 2.0d0 * chis12 * om1 * om2 * om12 @@ -27117,8 +27145,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dtop = b1cav * ((Lambf / (2.0d0 * eagle)) + (b2cav * Lambf)) dbot = 12.0d0 * b4cav * bat * Lambf - dFdR = ((dtop * bot - top * dbot) / botsq) * sparrow - + dFdR = ((dtop * bot - top * dbot) / botsq) * sparrow*sss_ele_cut& + +Fcav*sss_ele_grad + Fcav=Fcav*sss dtop = b1cav * ((Chif / (2.0d0 * eagle)) + (b2cav * Chif)) dbot = 12.0d0 * b4cav * bat * Chif eagle = Lambf * pom @@ -27295,8 +27324,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! END IF !c!------------------------------------------------------------------- !c! NAPISY KONCOWE - END DO ! j - END DO ! iint + ! END DO ! j + !END DO ! iint END DO ! i !c write (iout,*) "Number of loop steps in EGB:",ind !c energy_dec=.false. @@ -27348,10 +27377,11 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! Coulomb electrostatic interaction Ecl = (332.0d0 * Qij) / Rhead !c! derivative of Ecl is Gcl... - dGCLdR = (-332.0d0 * Qij ) / Rhead_sq + dGCLdR = (-332.0d0 * Qij ) / Rhead_sq*sss_ele_cut+ECL*sss_ele_grad dGCLdOM1 = 0.0d0 dGCLdOM2 = 0.0d0 dGCLdOM12 = 0.0d0 + ECL=ECL*sss_ele_grad ee0 = dexp(-( Rhead_sq ) / (4.0d0 * a12sq)) Fgb = sqrt( ( Rhead_sq ) + a12sq * ee0) debkap=debaykap(itypi,itypj) @@ -27364,7 +27394,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! -(332.0d0 * Qij *& (dexp(-debkap*Fgb)*debkap/eps_out))/ Fgb dFGBdR = ( Rhead * ( 2.0d0 - (0.5d0 * ee0) ) )/ ( 2.0d0 * Fgb ) - dGGBdR = dGGBdFGB * dFGBdR + dGGBdR = dGGBdFGB * dFGBdR*sss_ele_cut+Egb*sss_ele_grad + Egb=Egb*sss_ele_cut !c!------------------------------------------------------------------- !c! Fisocav - isotropic cavity creation term !c! or "how much energy it costs to put charged head in water" @@ -27412,9 +27443,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! * ( 2.0d0 - 0.5d0 * ee1) ) / ( 2.0d0 * fgb1 ) dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2))& * ( 2.0d0 - 0.5d0 * ee2) ) / ( 2.0d0 * fgb2 ) - dPOLdR1 = dPOLdFGB1 * dFGBdR1 + dPOLdR1 = dPOLdFGB1 * dFGBdR1*sss_ele_cut !c! dPOLdR1 = 0.0d0 - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 @@ -27427,7 +27458,10 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! Elj = 4.0d0 * eps_head * pom * (pom-1.0d0) !c! derivative of Elj is Glj dGLJdR = 4.0d0 * eps_head*(((-12.0d0*pis**12.0d0)/(Rhead**13.0d0))& - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))*sss_ele_cut+& + (ELJ+epol)*sss_ele_grad + epol=epol*sss_ele_cut + Elj=Elj*sss_ele_cut !c!------------------------------------------------------------------- !c! Return the results !c! These things do the dRdX derivatives, that is @@ -27538,7 +27572,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! Coulomb electrostatic interaction Ecl = (332.0d0 * Qij) / Rhead !c! derivative of Ecl is Gcl... - dGCLdR = (-332.0d0 * Qij ) / Rhead_sq + dGCLdR = (-332.0d0 * Qij ) / Rhead_sq*sss_ele_cut+ECL*sss_ele_grad + ECL=ECL*sss_ele_cut dGCLdOM1 = 0.0d0 dGCLdOM2 = 0.0d0 dGCLdOM12 = 0.0d0 @@ -27556,7 +27591,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! -(332.0d0 * Qij *& (dexp(-debkap*Fgb)*debkap/eps_out))/ Fgb dFGBdR = ( Rhead * ( 2.0d0 - (0.5d0 * ee0) ) )/ ( 2.0d0 * Fgb ) - dGGBdR = dGGBdFGB * dFGBdR + dGGBdR = dGGBdFGB * dFGBdR*sss_ele_cut+Egb*sss_ele_grad + Egb=Egb*sss_ele_grad !c!------------------------------------------------------------------- !c! Fisocav - isotropic cavity creation term !c! or "how much energy it costs to put charged head in water" @@ -27577,7 +27613,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! Derivative of Fisocav is GCV... dtop = al1 * ((1.0d0 / (2.0d0 * dsqrt(pom))) + al2) dbot = 12.0d0 * al4 * pom ** 11.0d0 - dGCVdR = ((dtop * bot - top * dbot) / botsq) * csig + dGCVdR = ((dtop * bot - top * dbot) / botsq) * csig*sss_ele_cut& + +FisoCav*sss_ele_grad + FisoCav=FisoCav*sss_ele_cut !c!------------------------------------------------------------------- !c! Epol !c! Polarization energy - charged heads polarize hydrophobic "neck" @@ -27604,13 +27642,14 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! * ( 2.0d0 - 0.5d0 * ee1) ) / ( 2.0d0 * fgb1 ) dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2))& * ( 2.0d0 - 0.5d0 * ee2) ) / ( 2.0d0 * fgb2 ) - dPOLdR1 = dPOLdFGB1 * dFGBdR1 + dPOLdR1 = dPOLdFGB1 * dFGBdR1!*sss_ele_cut+epol*sss_ele_grad !c! dPOLdR1 = 0.0d0 - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2!*sss_ele_cut+epol*sss_ele_grad !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 dPOLdOM2 = dPOLdFGB1 * dFGBdOM2 +! epol=epol*sss_ele_cut !c! dPOLdOM2 = 0.0d0 !c!------------------------------------------------------------------- !c! Elj @@ -27619,7 +27658,10 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! Elj = 4.0d0 * eps_head * pom * (pom-1.0d0) !c! derivative of Elj is Glj dGLJdR = 4.0d0 * eps_head*(((-12.0d0*pis**12.0d0)/(Rhead**13.0d0))& - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))*sss_ele_cut& + +(Elj+epol)*sss_ele_grad + Elj=Elj*sss_ele_cut + epol=epol*sss_ele_cut !c!------------------------------------------------------------------- !c! Return the results !c! These things do the dRdX derivatives, that is @@ -27737,15 +27779,15 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dcosom2(k) = rij * (dc_norm(k,nres+j) - om2 * erij(k)) gg(k) = gg(k) + eom1 * dcosom1(k) + eom2 * dcosom2(k) !c! this acts on hydrophobic center of interaction - gvdwx(k,i)= gvdwx(k,i) - gg(k) & + gvdwx(k,i)= gvdwx(k,i) - gg(k)*sss_ele_cut & + (eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))& - + eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv - gvdwx(k,j)= gvdwx(k,j) + gg(k) & + + eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*sss_ele_cut + gvdwx(k,j)= gvdwx(k,j) + gg(k)*sss_ele_cut & + (eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))& - + eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv + + eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv*sss_ele_cut !c! this acts on Calpha - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) + gvdwc(k,i)=gvdwc(k,i)-gg(k)*sss_ele_cut + gvdwc(k,j)=gvdwc(k,j)+gg(k)*sss_ele_cut END DO !c! sc_grad is done, now we will compute eheadtail = 0.0d0 @@ -27816,7 +27858,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! Ecl = 0.0d0 !c! write (*,*) "Ecl = ", Ecl !c! derivative of Ecl is Gcl... - dGCLdR = (-332.0d0 * Qij ) / (Rhead_sq * eps_in) + dGCLdR = (-332.0d0 * Qij ) / (Rhead_sq * eps_in)*sss_ele_cut+ECL*sss_ele_grad + ECL=ecl*sss_ele_cut !c! dGCLdR = 0.0d0 dGCLdOM1 = 0.0d0 dGCLdOM2 = 0.0d0 @@ -27840,7 +27883,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dGGBdFGB = -(-332.0d0 * Qij * eps_inout_fac) / (Fgb * Fgb) dFGBdR = ( Rhead * ( 2.0d0 - (0.5d0 * ee0) ) )& / ( 2.0d0 * Fgb ) - dGGBdR = dGGBdFGB * dFGBdR + dGGBdR = dGGBdFGB * dFGBdR*sss_ele_cut+Egb*sss_ele_grad + Egb=Egb*sss_ele_cut !c! dGGBdR = 0.0d0 !c!------------------------------------------------------------------- !c! Fisocav - isotropic cavity creation term @@ -27851,7 +27895,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! FisoCav = top / bot dtop = al1 * ((1.0d0 / (2.0d0 * dsqrt(pom))) + al2) dbot = 12.0d0 * al4 * pom ** 11.0d0 - dGCVdR = ((dtop * bot - top * dbot) / botsq) * csig + dGCVdR = ((dtop * bot - top * dbot) / botsq) * csig*sss_ele_cut+FisoCav*sss_ele_grad + FisoCav=FisoCav*sss_ele_cut + !c! dGCVdR = 0.0d0 !c!------------------------------------------------------------------- !c! Polarization energy @@ -27884,9 +27930,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2)) & * ( 2.0d0 - 0.5d0 * ee2) ) & / ( 2.0d0 * fgb2 ) - dPOLdR1 = dPOLdFGB1 * dFGBdR1 + dPOLdR1 = dPOLdFGB1 * dFGBdR1*sss_ele_cut !c! dPOLdR1 = 0.0d0 - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 @@ -27897,7 +27943,10 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! derivative of Elj is Glj dGLJdR = 4.0d0 * eps_head & * (((-12.0d0*pis**12.0d0)/(Rhead**13.0d0)) & - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))*sss_ele_cut+& + (epol+Elj)*sss_ele_grad + Elj=Elj*sss_ele_cut + epol=epol*sss_ele_cut !c! dGLJdR = 0.0d0 !c!------------------------------------------------------------------- !c! Equad @@ -27910,7 +27959,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! Equad = fac * Beta1 !c! Equad = 0.0d0 !c! derivative of Equad... - dQUADdR = ((2.5d0 * Wqd * Beta1) / (Fgb**6.0d0)) * dFGBdR + dQUADdR = ((2.5d0 * Wqd * Beta1) / (Fgb**6.0d0)) * dFGBdR*sss_ele_cut& + + Equad*sss_ele_grad + Equad=Equad*sss_ele_cut !c! dQUADdR = 0.0d0 dQUADdOM1 = fac* (-75.0d0*om1 + 315.0d0*om1*sqom2 - 45.0d0*om2*om12) !c! dQUADdOM1 = 0.0d0 @@ -27932,7 +27983,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! DO k = 1, 3 dcosom1(k) = rij * (dc_norm(k,nres+i) - om1 * erij(k)) dcosom2(k) = rij * (dc_norm(k,nres+j) - om2 * erij(k)) - tuna(k) = eom1 * dcosom1(k) + eom2 * dcosom2(k) + tuna(k) = eom1 * dcosom1(k) + eom2 * dcosom2(k)*sss_ele_cut END DO !c! Radial stuff DO k = 1, 3 @@ -27969,7 +28020,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! - dQUADdR * pom& - tuna(k) & + (eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))& - + eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv + + eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*sss_ele_cut pom = erhead(k)+facd2*(erhead(k)-erdxj*dC_norm(k,j+nres)) !c! this acts on hydrophobic center of interaction @@ -27984,7 +28035,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! + dQUADdR * pom & + tuna(k) & + (eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) & - + eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv + + eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv*sss_ele_cut !c! this acts on Calpha gheadtail(k,3,1) = gheadtail(k,3,1) & @@ -28083,7 +28134,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM2 = (((R1 * R1 * chi1 * om2) / (MomoFac1 * MomoFac1)) & * (2.0d0 - 0.5d0 * ee1) ) & / (2.0d0 * fgb1) - dPOLdR1 = dPOLdFGB1 * dFGBdR1 + dPOLdR1 = dPOLdFGB1 * dFGBdR1*sss_ele_cut+epol*sss_ele_grad + epol=epol*sss_ele_cut !c! dPOLdR1 = 0.0d0 dPOLdOM1 = 0.0d0 dPOLdOM2 = dPOLdFGB1 * dFGBdOM2 @@ -28144,7 +28196,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2)) & * (2.0d0 - 0.5d0 * ee2) ) & / (2.0d0 * fgb2) - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut+epol*sss_ele_grad + epol=epol*sss_ele_cut !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 @@ -28211,7 +28264,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2)) & * (2.0d0 - 0.5d0 * ee2) ) & / (2.0d0 * fgb2) - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut+epol*sss_ele_grad + epol=epol*sss_ele_cut !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 @@ -28276,8 +28330,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! hawk = w2 * Qi * Qi * (1.0d0 - sqom2) Ecl = sparrow / Rhead**2.0d0 & - hawk / Rhead**4.0d0 - dGCLdR = - 2.0d0 * sparrow / Rhead**3.0d0 & - + 4.0d0 * hawk / Rhead**5.0d0 + dGCLdR = (- 2.0d0 * sparrow / Rhead**3.0d0 & + + 4.0d0 * hawk / Rhead**5.0d0)*sss_ele_cut+Ecl*sss_ele_grad + Ecl=Ecl*sss_ele_cut !c! dF/dom1 dGCLdOM1 = (w1 * Qi) / (Rhead**2.0d0) !c! dF/dom2 @@ -28301,7 +28356,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM2 = (((R1 * R1 * chi1 * om2) / (MomoFac1 * MomoFac1)) & * (2.0d0 - 0.5d0 * ee1) ) & / (2.0d0 * fgb1) - dPOLdR1 = dPOLdFGB1 * dFGBdR1 + dPOLdR1 = dPOLdFGB1 * dFGBdR1*sss_ele_cut+epol*sss_ele_grad !c! dPOLdR1 = 0.0d0 dPOLdOM1 = 0.0d0 dPOLdOM2 = dPOLdFGB1 * dFGBdOM2 @@ -28313,7 +28368,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! derivative of Elj is Glj dGLJdR = 4.0d0 * eps_head & * (((-12.0d0*pis**12.0d0)/(Rhead**13.0d0)) & - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))*sss_ele_cut+elj*sss_ele_grad + Elj=Elj*sss_ele_cut DO k = 1, 3 erhead(k) = Rhead_distance(k)/Rhead erhead_tail(k,1) = ((ctail(k,2)-chead(k,1))/R1) @@ -28358,6 +28414,126 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! END DO RETURN END SUBROUTINE eqd + + SUBROUTINE eqd_cat(Ecl,Elj,Epol) + use calc_data + use comm_momo + double precision facd4, federmaus,ecl,elj,epol + alphapol1 = alphapolcat(itypi,itypj) + w1 = wqdipcat(1,itypi,itypj) + w2 = wqdipcat(2,itypi,itypj) + pis = sig0headcat(itypi,itypj) + eps_head = epsheadcat(itypi,itypj) +! eps_head=0.0d0 +! w2=0.0d0 +! alphapol1=0.0d0 +!c!------------------------------------------------------------------- +!c! R1 - distance between head of ith side chain and tail of jth sidechain + R1 = 0.0d0 + DO k = 1, 3 +!c! Calculate head-to-tail distances + R1=R1+(ctail(k,2)-chead(k,1))**2 + END DO +!c! Pitagoras + R1 = dsqrt(R1) + +!c! R1 = dsqrt((Rtail**2)+((dtail(1,itypi,itypj) +!c! & +dhead(1,1,itypi,itypj))**2)) +!c! R2 = dsqrt((Rtail**2)+((dtail(2,itypi,itypj) +!c! & +dhead(2,1,itypi,itypj))**2)) + +!c!------------------------------------------------------------------- +!c! ecl + sparrow = w1 * Qi * om1 + hawk = w2 * Qi * Qi * (1.0d0 - sqom2) + Ecl = sparrow / Rhead**2.0d0 & + - hawk / Rhead**4.0d0 + dGCLdR =sss_ele_cut*(-2.0d0 * sparrow / Rhead**3.0d0 & + + 4.0d0 * hawk / Rhead**5.0d0)+sss_ele_grad*ECL + ECL=ECL*sss_ele_cut +!c! dF/dom1 + dGCLdOM1 = (w1 * Qi) / (Rhead**2.0d0) +!c! dF/dom2 + dGCLdOM2 = 0.0d0 ! + +!(2.0d0 * w2 * Qi * Qi * om2) / (Rhead ** 4.0d0) + +!c-------------------------------------------------------------------- +!c Polarization energy +!c Epol + MomoFac1 = (1.0d0 - chi1 * sqom2) + RR1 = R1 * R1 / MomoFac1 + ee1 = exp(-( RR1 / (4.0d0 * a12sq) )) + fgb1 = sqrt( RR1 + a12sq * ee1) + epol = 332.0d0 * eps_inout_fac * (( alphapol1 / fgb1 )**4.0d0) +!c! epol = 0.0d0 +!c!------------------------------------------------------------------ +!c! derivative of Epol is Gpol... + dPOLdFGB1 = -(1328.0d0 * eps_inout_fac * alphapol1 ** 4.0d0) & + / (fgb1 ** 5.0d0) + dFGBdR1 = ( (R1 / MomoFac1) & + * ( 2.0d0 - (0.5d0 * ee1) ) ) & + / ( 2.0d0 * fgb1 ) + dFGBdOM2 = 0.0d0 ! as om2 is 0 +! (((R1 * R1 * chi1 * om2) / (MomoFac1 * MomoFac1)) & +! * (2.0d0 - 0.5d0 * ee1) ) & +! / (2.0d0 * fgb1) + dPOLdR1 = dPOLdFGB1 * dFGBdR1*sss_ele_cut+epol*sss_ele_grad +!c! dPOLdR1 = 0.0d0 + dPOLdOM1 = 0.0d0 +! dPOLdOM2 = dPOLdFGB1 * dFGBdOM2 + dPOLdOM2 = 0.0d0 + epol=epol*sss_ele_cut +!c!------------------------------------------------------------------- +!c! Elj + pom = (pis / Rhead)**6.0d0 + Elj = 4.0d0 * eps_head * pom * (pom-1.0d0) +!c! derivative of Elj is Glj + dGLJdR = 4.0d0 * eps_head*sss_ele_cut & + * (((-12.0d0*pis**12.0d0)/(Rhead**13.0d0)) & + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))+Elj*sss_ele_grad + Elj=Elj*sss_ele_cut + DO k = 1, 3 + erhead(k) = Rhead_distance(k)/Rhead + erhead_tail(k,1) = ((ctail(k,2)-chead(k,1))/R1) + END DO + + erdxi = scalar( erhead(1), dC_norm(1,i+nres) ) + bat = scalar( erhead_tail(1,1), dC_norm(1,i+nres) ) + facd1 = d1 * vbld_inv(i+nres) + + DO k = 1, 3 + hawk = (erhead_tail(k,1) + & + facd1 * (erhead_tail(k,1) - bat * dC_norm(k,i+nres))) + + pom = erhead(k)+facd1*(erhead(k)-erdxi*dC_norm(k,i+nres)) + gradpepcatx(k,i) = gradpepcatx(k,i) & + - dGCLdR * pom& + - dPOLdR1 * hawk & + - dGLJdR * pom + +! pom = erhead(k)+facd2*(erhead(k)-erdxj*dC_norm(k,j+nres)) +! gradpepcatx(k,j) = gradpepcatx(k,j) & +! + dGCLdR * pom & +! + dPOLdR1 * (erhead_tail(k,1) & +! -facd4 * (erhead_tail(k,1) - federmaus * dC_norm(k,j+nres))) & +! + dGLJdR * pom + + + gradpepcat(k,i) = gradpepcat(k,i) & + - dGCLdR * erhead(k) & + - dPOLdR1 * erhead_tail(k,1) & + - dGLJdR * erhead(k) + + gradpepcat(k,j) = gradpepcat(k,j) & + + dGCLdR * erhead(k) & + + dPOLdR1 * erhead_tail(k,1) & + + dGLJdR * erhead(k) + + END DO + RETURN + END SUBROUTINE eqd_cat + SUBROUTINE edq(Ecl,Elj,Epol) ! IMPLICIT NONE use comm_momo @@ -28394,8 +28570,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c!------------------------------------------------------------------- !c! derivative of ecl is Gcl !c! dF/dr part - dGCLdR = - 2.0d0 * sparrow / Rhead**3.0d0 & - + 4.0d0 * hawk / Rhead**5.0d0 + dGCLdR =sss_ele_cut*(- 2.0d0 * sparrow / Rhead**3.0d0 & + + 4.0d0 * hawk / Rhead**5.0d0)+Ecl*sss_ele_grad !c! dF/dom1 dGCLdOM1 = (w1 * Qj) / (Rhead**2.0d0) !c! dF/dom2 @@ -28416,7 +28592,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2)) & * (2.0d0 - 0.5d0 * ee2) ) & / (2.0d0 * fgb2) - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut + epol=epol*sss_ele_cut !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 @@ -28428,7 +28605,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! derivative of Elj is Glj dGLJdR = 4.0d0 * eps_head & * (((-12.0d0*pis**12.0d0)/(Rhead**13.0d0)) & - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))*sss_ele_cut+Elj*sss_ele_grad + elj=elj*sss_ele_cut !c!------------------------------------------------------------------- !c! Return the results !c! (see comments in Eqq) @@ -28511,12 +28689,13 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c!------------------------------------------------------------------- !c! derivative of ecl is Gcl !c! dF/dr part - dGCLdR = - 2.0d0 * sparrow / Rhead**3.0d0 & - + 4.0d0 * hawk / Rhead**5.0d0 + dGCLdR =( - 2.0d0 * sparrow / Rhead**3.0d0 & + + 4.0d0 * hawk / Rhead**5.0d0)*sss_ele_cut+ECL*sss_ele_grad !c! dF/dom1 dGCLdOM1 = (w1 * Qj) / (Rhead**2.0d0) !c! dF/dom2 dGCLdOM2 = (2.0d0 * w2 * Qj * Qj * om2) / (Rhead ** 4.0d0) + ECL=ECL*sss_ele_cut !c-------------------------------------------------------------------- !c-------------------------------------------------------------------- !c Polarization energy @@ -28534,11 +28713,12 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2)) & * (2.0d0 - 0.5d0 * ee2) ) & / (2.0d0 * fgb2) - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut+epol*sss_ele_grad !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 dPOLdOM2 = 0.0d0 + epol=epol*sss_ele_cut !c!------------------------------------------------------------------- !c! Elj pom = (pis / Rhead)**6.0d0 @@ -28546,7 +28726,9 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c! derivative of Elj is Glj dGLJdR = 4.0d0 * eps_head & * (((-12.0d0*pis**12.0d0)/(Rhead**13.0d0)) & - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))*sss_ele_cut+& + Elj*sss_ele_grad + Elj=Elj*sss_ele_cut !c!------------------------------------------------------------------- !c! Return the results @@ -28631,8 +28813,10 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! !c!------------------------------------------------------------------- !c! derivative of ecl is Gcl !c! dF/dr part - dGCLdR = - 2.0d0 * sparrow / Rhead**3.0d0 & - + 4.0d0 * hawk / Rhead**5.0d0 + dGCLdR = (- 2.0d0 * sparrow / Rhead**3.0d0 & + + 4.0d0 * hawk / Rhead**5.0d0)*sss_ele_cut+& + ECL*sss_ele_grad + ECL=ECL*sss_ele_cut !c! dF/dom1 dGCLdOM1 = (w1 * Qj) / (Rhead**2.0d0) !c! dF/dom2 @@ -28654,7 +28838,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! dFGBdOM1 = (((R2 * R2 * chi2 * om1) / (MomoFac2 * MomoFac2)) & * (2.0d0 - 0.5d0 * ee2) ) & / (2.0d0 * fgb2) - dPOLdR2 = dPOLdFGB2 * dFGBdR2 + dPOLdR2 = dPOLdFGB2 * dFGBdR2*sss_ele_cut+epol*sss_ele_grad + epol=epol*sss_ele_grad !c! dPOLdR2 = 0.0d0 dPOLdOM1 = dPOLdFGB2 * dFGBdOM1 !c! dPOLdOM1 = 0.0d0 @@ -28664,9 +28849,10 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! pom = (pis / Rhead)**6.0d0 Elj = 4.0d0 * eps_head * pom * (pom-1.0d0) !c! derivative of Elj is Glj - dGLJdR = 4.0d0 * eps_head & + dGLJdR = 4.0d0 * eps_head*sss_ele_cut & * (((-12.0d0*pis**12.0d0)/(Rhead**13.0d0)) & - + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0))) + + (( 6.0d0*pis**6.0d0) /(Rhead**7.0d0)))+Elj*sss_ele_grad + Elj=Elj*sss_ele_cut !c!------------------------------------------------------------------- !c! Return the results @@ -28753,7 +28939,8 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! c1 = (-3.0d0 * w1 * fac) / (Rhead ** 4.0d0) c2 = (-6.0d0 * w2) / (Rhead ** 7.0d0) & * (4.0d0 + fac * fac - 3.0d0 * (sqom1 + sqom2)) - dGCLdR = c1 - c2 + dGCLdR = (c1 - c2)*sss_ele_cut+ECL*sss_ele_grad + ECL=ECL*sss_ele_cut !c! dECL/dom1 c1 = (-3.0d0 * w1 * om2 ) / (Rhead**3.0d0) c2 = (-6.0d0 * w2) / (Rhead**6.0d0) & @@ -28790,6 +28977,132 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! END DO RETURN END SUBROUTINE edd + SUBROUTINE edd_cat(ECL) +! IMPLICIT NONE + use comm_momo + use calc_data + + double precision ecl +!c! csig = sigiso(itypi,itypj) + w1 = wqdipcat(1,itypi,itypj) + w2 = wqdipcat(2,itypi,itypj) +! w2=0.0d0 +!c!------------------------------------------------------------------- +!c! ECL +! print *,"om1",om1,om2,om12 + fac = - 3.0d0 * om1 !after integer and simplify + c1 = (w1 / (Rhead**3.0d0)) * fac + c2 = (w2 / Rhead ** 6.0d0) & + * (4.0d0 + 6.0d0*sqom1 ) !after integration and simplification + ECL = c1 - c2 +!c! dervative of ECL is GCL... +!c! dECL/dr + c1 = (-3.0d0 * w1 * fac) / (Rhead ** 4.0d0) + c2 = (-6.0d0 * w2) / (Rhead ** 7.0d0) & + * (4.0d0 + 6.0d0*sqom1) + dGCLdR = (c1 - c2)*sss_ele_cut+ECL*sss_ele_grad +!c! dECL/dom1 + c1 = (-3.0d0 * w1) / (Rhead**3.0d0) + c2 = (12.0d0 * w2*om1) / (Rhead**6.0d0) + dGCLdOM1 = c1 - c2 +!c! dECL/dom2 +! c1 = (-3.0d0 * w1 * om1 ) / (Rhead**3.0d0) + c1=0.0 ! this is because om2 is 0 +! c2 = (-6.0d0 * w2) / (Rhead**6.0d0) & +! * ( om1 * om12 - 3.0d0 * sqom1 * om2 + om2 ) + c2=0.0 !om is 0 + dGCLdOM2 = c1 - c2 +!c! dECL/dom12 +! c1 = w1 / (Rhead ** 3.0d0) + c1=0.0d0 ! this is because om12 is 0 +! c2 = ( 2.0d0 * w2 * fac ) / Rhead ** 6.0d0 + c2=0.0d0 !om12 is 0 + dGCLdOM12 = c1 - c2 +!c!------------------------------------------------------------------- +!c! Return the results +!c! (see comments in Eqq) + DO k= 1, 3 + erhead(k) = Rhead_distance(k)/Rhead + END DO + erdxi = scalar( erhead(1), dC_norm(1,i+nres) ) + erdxj = scalar( erhead(1), dC_norm(1,j+nres) ) + facd1 = d1 * vbld_inv(i+nres) + facd2 = d2 * vbld_inv(j+nres) + DO k = 1, 3 + + pom = erhead(k)+facd1*(erhead(k)-erdxi*dC_norm(k,i+nres)) + gradpepcatx(k,i) = gradpepcatx(k,i) - dGCLdR * pom +! pom = erhead(k)+facd2*(erhead(k)-erdxj*dC_norm(k,j+nres)) +! gradpepcatx(k,j) = gradpepcatx(k,j) + dGCLdR * pom + + gradpepcat(k,i) = gradpepcat(k,i) - dGCLdR * erhead(k) + gradpepcat(k,j) = gradpepcat(k,j) + dGCLdR * erhead(k) + END DO + RETURN + END SUBROUTINE edd_cat + SUBROUTINE edd_cat_pep(ECL) +! IMPLICIT NONE + use comm_momo + use calc_data + + double precision ecl +!c! csig = sigiso(itypi,itypj) + w1 = wqdipcat(1,itypi,itypj) + w2 = wqdipcat(2,itypi,itypj) +!c!------------------------------------------------------------------- +!c! ECL + fac = (om12 - 3.0d0 * om1 * om2) + c1 = (w1 / (Rhead**3.0d0)) * fac + c2 = (w2 / Rhead ** 6.0d0) & + * (4.0d0 + fac * fac -3.0d0 * (sqom1 + sqom2)) + ECL = c1 - c2 +!c! dECL/dr + c1 = (-3.0d0 * w1 * fac) / (Rhead ** 4.0d0) + c2 = (-6.0d0 * w2) / (Rhead ** 7.0d0) & + * (4.0d0 + fac * fac - 3.0d0 * (sqom1 + sqom2)) + dGCLdR = (c1 - c2)*sss_ele_cut+ECL*sss_ele_grad + ECL=ECL*sss_ele_cut +!c! dECL/dom1 + c1 = (-3.0d0 * w1 * om2 ) / (Rhead**3.0d0) + c2 = (-6.0d0 * w2) / (Rhead**6.0d0) & + * ( om2 * om12 - 3.0d0 * om1 * sqom2 + om1 ) + dGCLdOM1 = c1 - c2 +!c! dECL/dom2 + c1 = (-3.0d0 * w1 * om1 ) / (Rhead**3.0d0) + c2 = (-6.0d0 * w2) / (Rhead**6.0d0) & + * ( om1 * om12 - 3.0d0 * sqom1 * om2 + om2 ) + dGCLdOM2 = c1 - c2 + dGCLdOM2=0.0d0 ! this is because om2=0 +!c! dECL/dom12 + c1 = w1 / (Rhead ** 3.0d0) + c2 = ( 2.0d0 * w2 * fac ) / Rhead ** 6.0d0 + dGCLdOM12 = c1 - c2 + dGCLdOM12=0.0d0 !this is because om12=0.0 +!c!------------------------------------------------------------------- +!c! Return the results +!c! (see comments in Eqq) + DO k= 1, 3 + erhead(k) = Rhead_distance(k)/Rhead + END DO + erdxi = scalar( erhead(1), dC_norm(1,i) ) + erdxj = scalar( erhead(1), dC_norm(1,j+nres) ) + facd1 = d1 * vbld_inv(i) + facd2 = d2 * vbld_inv(j+nres) + DO k = 1, 3 + + pom = facd1*(erhead(k)-erdxi*dC_norm(k,i)) + gradpepcat(k,i) = gradpepcat(k,i) + dGCLdR * pom + gradpepcat(k,i+1) = gradpepcat(k,i+1) - dGCLdR * pom +! pom = erhead(k)+facd2*(erhead(k)-erdxj*dC_norm(k,j+nres)) +! gradpepcatx(k,j) = gradpepcatx(k,j) + dGCLdR * pom + + gradpepcat(k,i) = gradpepcat(k,i) - dGCLdR * erhead(k)*0.5d0 + gradpepcat(k,i+1) = gradpepcat(k,i+1)- dGCLdR * erhead(k)*0.5d0 + gradpepcat(k,j) = gradpepcat(k,j) + dGCLdR * erhead(k) + END DO + RETURN + END SUBROUTINE edd_cat_pep + SUBROUTINE elgrad_init(eheadtail,Egb,Ecl,Elj,Equad,Epol) ! IMPLICIT NONE use comm_momo @@ -29851,8 +30164,12 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! if (itype(j,5).le.5) then ilist_catscnorm=ilist_catscnorm+1 ! this can be substituted by cantor and anti-cantor +! write(iout,*) "have contact",i,j,ilist_catscnorm contlistcatscnormi(ilist_catscnorm)=i contlistcatscnormj(ilist_catscnorm)=j +! write(iout,*) "have contact2",i,j,ilist_catscnorm,& +! contlistcatscnormi(ilist_catscnorm),contlistcatscnormj(ilist_catscnorm) + else ilist_catsctran=ilist_catsctran+1 ! this can be substituted by cantor and anti-cantor @@ -29879,16 +30196,17 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! ilist_catscnorm,ilist_catpnorm,ilist_catscang do i=1,ilist_catsctran - write (iout,*) i,contlistcatsctrani(i),contlistcatsctranj(i) + write (iout,*) i,contlistcatsctrani(i),contlistcatsctranj(i),& + itype(j,contlistcatsctranj(i)) enddo do i=1,ilist_catptran write (iout,*) i,contlistcatptrani(i),contlistcatsctranj(i) enddo do i=1,ilist_catscnorm - write (iout,*) i,contlistcatscnormi(i),contlistcatsctranj(i) + write (iout,*) i,contlistcatscnormi(i),contlistcatscnormj(i) enddo do i=1,ilist_catpnorm - write (iout,*) i,contlistcatpnormi(i),contlistcatsctranj(i) + write (iout,*) i,contlistcatpnormi(i),contlistcatscnormj(i) enddo do i=1,ilist_catscang write (iout,*) i,contlistcatscangi(i),contlistcatscangi(i) @@ -30216,7 +30534,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! i_ilist_catpnorm(0:nprocs),i_ilist_catsctran(0:nprocs),& i_ilist_catptran(0:nprocs),i_ilist_catscang(0:nprocs),& i_ilist_catscangf(0:nprocs),i_ilist_catscangt(0:nprocs) - write(iout,*),"START make_catcat" +! write(iout,*),"START make_catcat" ilist_catpnorm=0 ilist_catscnorm=0 ilist_catptran=0 @@ -30325,7 +30643,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! write (iout,*) i,newcontlistcatcatnormi(i),newcontlistcatcatnormj(i) enddo #endif - write(iout,*),"END make_catcat" +! write(iout,*),"END make_catcat" return end subroutine make_cat_cat_list @@ -30412,6 +30730,7 @@ C !!!!!!!! NIE CZYTANE !!!!!!!!!!! boxx(1)=boxxsize boxx(2)=boxysize boxx(3)=boxzsize + write(iout,*) "start ecattran",g_listcatsctran_start,g_listcatsctran_end do k=g_listcatsctran_start,g_listcatsctran_end i=newcontlistcatsctrani(k) j=newcontlistcatsctranj(k) diff --git a/source/unres/io.F90 b/source/unres/io.F90 index 3f3c127..a147b46 100644 --- a/source/unres/io.F90 +++ b/source/unres/io.F90 @@ -2770,7 +2770,7 @@ !c & itype(chain_border(1,i)+k).eq.itype(chain_border(1,j)+k)) do k=0,chain_length(i)-1 !c k=k+1 - mnum=molnum(k) + mnum=molnum(k+1) if (itype(chain_border(1,i)+k,mnum).ne.& itype(chain_border(1,j)+k,mnum)) exit enddo diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 48d2105..5efb730 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -880,7 +880,7 @@ read(iion,*) msc(i,5),restok(i,5),ichargecat(i) print *,msc(i,5),restok(i,5) enddo - ip(5)=0.2 +! ip(5)=0.2 ! isc(5)=0.2 read (iion,*) ncatprotparm allocate(catprm(ncatprotparm,4)) @@ -3431,11 +3431,12 @@ !HERE THE MASS of MARTINI write(*,*) "before MARTINI PARAM" do i=1,ntyp_molec(4) - msc(i,4)=0.0d0 - mp(4)=72.0d0 + msc(i,4)=72.0d0 + mp(4)=0.0d0 isc(i,4)=0.d0 enddo ip(4)=0.0 + msc(ntyp_molec(4)+1,4)=0.1d0 !relative dielectric constant = 15 for implicit screening k_coulomb_lip=332.0d0/15.0d0 !kbond = 1250 kJ/(mol*nm*2) @@ -3513,25 +3514,25 @@ ! Ions by Aga - allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp)) - allocate(alphapolcat2(ntyp,ntyp)) - allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp)) - allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(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)) - allocate(wqdipcat(2,ntyp,ntyp)) - allocate(wstatecat(4,ntyp,ntyp)) - allocate(dheadcat(2,2,ntyp,ntyp)) - allocate(nstatecat(ntyp,ntyp)) - allocate(debaykapcat(ntyp,ntyp)) - - if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1)) - if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1)) + allocate(alphapolcat(ntyp,-1:ntyp_molec(5)),epsheadcat(ntyp,-1:ntyp_molec(5)),sig0headcat(ntyp,-1:ntyp_molec(5))) + allocate(alphapolcat2(ntyp,-1:ntyp_molec(5))) + allocate(sigiso1cat(ntyp,-1:ntyp_molec(5)),rborn1cat(ntyp,-1:ntyp_molec(5)),rborn2cat(ntyp,-1:ntyp_molec(5)),sigmap1cat(ntyp,-1:ntyp_molec(5))) + allocate(sigmap2cat(ntyp,-1:ntyp_molec(5)),sigiso2cat(ntyp,-1:ntyp_molec(5))) + allocate(chis1cat(ntyp,-1:ntyp_molec(5)),chis2cat(ntyp,-1:ntyp_molec(5)),wquadcat(ntyp,-1:ntyp_molec(5)),chipp1cat(ntyp,-1:ntyp_molec(5)),chipp2cat(ntyp,-1:ntyp_molec(5))) + allocate(epsintabcat(ntyp,-1:ntyp_molec(5))) + allocate(dtailcat(2,ntyp,-1:ntyp_molec(5))) + allocate(alphasurcat(4,ntyp,-1:ntyp_molec(5)),alphisocat(4,ntyp,-1:ntyp_molec(5))) + allocate(wqdipcat(2,ntyp,-1:ntyp_molec(5))) + allocate(wstatecat(4,ntyp,-1:ntyp_molec(5))) + allocate(dheadcat(2,2,ntyp,-1:ntyp_molec(5))) + allocate(nstatecat(ntyp,-1:ntyp_molec(5))) + allocate(debaykapcat(ntyp,-1:ntyp_molec(5))) + + if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,-1:ntyp1)) + if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,-1:ntyp1)) ! 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(chi1cat)) allocate(chi1cat(ntyp1,-1:ntyp1)) !(ntyp,ntyp) + if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,-1:ntyp1)) !(ntyp,ntyp) if (.not.allocated(ichargecat))& @@ -3556,28 +3557,29 @@ ! mp(5)=0.2 pstok(5)=3.0 !DIR$ NOUNROLL - do j=1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals + do j=-1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals + if (j.eq.0) cycle do i=1,ntyp ! do j=1,ntyp_molec(5) ! write (*,*) "Im in ALAB", i, " ", j read(iion,*) & 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), & + chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), & !6 - (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& + (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&!12 ! 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),& + nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !19 !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),&!23 dtailcat(1,i,j),dtailcat(2,i,j), & - epsheadcat(i,j),sig0headcat(i,j), & + epsheadcat(i,j),sig0headcat(i,j), &!27 !wdipcat = w1 , w2 ! rborncat(i,j),rborncat(j,i),& rborn1cat(i,j),rborn2cat(i,j),& - (wqdipcat(k,i,j),k=1,2), & - alphapolcat(i,j),alphapolcat2(j,i), & + (wqdipcat(k,i,j),k=1,2), &!31 + alphapolcat(i,j),alphapolcat2(j,i), &!33 (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) if (chi1cat(i,j).gt.0.9) write (*,*) "WTF ANISO", i,j, chi1cat(i,j) @@ -3615,9 +3617,11 @@ END DO END DO - allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp)) + allocate(aa_aq_cat(-ntyp:ntyp,-1:ntyp_molec(5)),& + bb_aq_cat(-ntyp:ntyp,-1:ntyp_molec(5))) do i=1,ntyp - do j=1,ntyp_molec(5) + do j=-1,ntyp_molec(5) + if (j.eq.0) cycle epsij=epscat(i,j) rrij=sigmacat(i,j) rrij=rrij**expon diff --git a/source/unres/unres.F90 b/source/unres/unres.F90 index 804f228..c512cb1 100644 --- a/source/unres/unres.F90 +++ b/source/unres/unres.F90 @@ -126,7 +126,7 @@ call exec_softreg else if (modecalc.eq.12) then call exec_MD -! call exec_checkgrad + call exec_checkgrad else if (modecalc.eq.14) then call exec_MREMD else -- 1.7.9.5