X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=4bccdf36ae8d1a6d9fdb3585da5079c52a4ffc18;hb=9453fc761eb545fcb727824c94d012dbf3931951;hp=1bc9be68011e36143f3a1d5325a28b8b450d66d8;hpb=3509d76c6e5552809caea3484f5889a2e51a011a;p=unres.git diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 1bc9be6..4bccdf3 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -1679,9 +1679,10 @@ c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2 & evdwij endif - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw',i,j,evdwij - + if (energy_dec) then + write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij + call flush(iout) + endif C Calculate gradient components. e1=e1*eps1*eps2rt**2*eps3rt**2 fac=-expon*(e1+evdwij)*rij_shift @@ -3023,6 +3024,9 @@ C C Loop over i,i+2 and i,i+3 pairs of the peptide groups C do i=iturn3_start,iturn3_end +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21) +C & cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3038,6 +3042,10 @@ C num_cont_hb(i)=num_conti enddo do i=iturn4_start,iturn4_end +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21 +C & .or. itype(i+5).eq.21) +C & cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3056,6 +3064,8 @@ c c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3 c do i=iatel_s,iatel_e +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C &.or.itype(i+2)) cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3068,6 +3078,8 @@ c c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) num_conti=num_cont_hb(i) do j=ielstart(i),ielend(i) +C if (itype(j).eq.21 .or. itype(j+1).eq.21 +C &.or.itype(j+2)) cycle call eelecij(i,j,ees,evdw1,eel_loc) enddo ! j num_cont_hb(i)=num_conti @@ -4482,6 +4494,8 @@ c do i=ibondp_start,ibondp_end diff = vbld(i)-vbldp0 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff + if (energy_dec) write (iout,'(a7,i5,4f7.3)') + & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff estr=estr+diff*diff do j=1,3 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i) @@ -4500,6 +4514,12 @@ c diff=vbld(i+nres)-vbldsc0(1,iti) c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff, c & AKSC(1,iti),AKSC(1,iti)*diff*diff + if (energy_dec) then + write (iout,*) + & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff, + & AKSC(1,iti),AKSC(1,iti)*diff*diff + call flush(iout) + endif estr=estr+0.5d0*AKSC(1,iti)*diff*diff do j=1,3 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres) @@ -4778,6 +4798,8 @@ C logical lprn /.false./, lprn1 /.false./ etheta=0.0D0 do i=ithet_start,ithet_end + if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + &(itype(i).eq.ntyp1)) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -4787,7 +4809,8 @@ C coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3) then +C if (i.gt.3) then + if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -4801,13 +4824,13 @@ C enddo else phii=0.0d0 - ityp1=nthetyp+1 + ityp1=ithetyp(itype(i-2)) do k=1,nsingle cosph1(k)=0.0d0 sinph1(k)=0.0d0 enddo endif - if (i.lt.nres) then + if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -4822,7 +4845,7 @@ C enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -4928,12 +4951,12 @@ C enddo enddo 10 continue -c lprn1=.true. if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') & 'ebe', i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai -c lprn1=.false. etheta=etheta+ethetai + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') + & 'ebend',i,ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 gloc(nphi+i-2,icg)=wang*dethetai @@ -5875,12 +5898,14 @@ C 6/23/01 Compute double torsional energy include 'COMMON.IOUNITS' include 'COMMON.FFIELD' include 'COMMON.TORCNSTR' + include 'COMMON.CONTROL' logical lprn C Set lprn=.true. for debugging lprn=.false. c lprn=.true. etors_d=0.0D0 do i=iphid_start,iphid_end + etors_d_ii=0.0D0 itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) itori2=itortyp(itype(i)) @@ -5899,6 +5924,8 @@ c lprn=.true. sinphi2=dsin(j*phii1) etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+ & v2cij*cosphi2+v2sij*sinphi2 + if (energy_dec) etors_d_ii=etors_d_ii+ + & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1) gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2) enddo @@ -5914,12 +5941,17 @@ c lprn=.true. sinphi1m2=dsin(l*phii-(k-l)*phii1) etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2 + if (energy_dec) etors_d_ii=etors_d_ii+ + & v1cdij*cosphi1p2+v2cdij*cosphi1m2+ + & v1sdij*sinphi1p2+v2sdij*sinphi1m2 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2) gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2) enddo enddo + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') + & 'etor_d',i,etors_d_ii gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2 c write (iout,*) "gloci", gloc(i-3,icg) @@ -5956,19 +5988,22 @@ c lprn=.true. c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 do i=itau_start,itau_end - esccor_ii=0.0D0 - if ((itype(i-2).eq.ntyp1).or(itype(i-1).eq.ntyp1)) cycle +C do i=42,42 + + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) phii=phi(i) + cccc Added 9 May 2012 cc Tauangle is torsional engle depending on the value of first digit c(see comment below) cc Omicron is flat angle depending on the value of first digit c(see comment below) - +C print *,i,tauangle(1,i) do intertyp=1,3 !intertyp + esccor_ii=0.0D0 cc Added 09 May 2012 (Adasko) cc Intertyp means interaction type of backbone mainchain correlation: c 1 = SC...Ca...Ca...Ca @@ -5990,9 +6025,13 @@ c 3 = SC...Ca...Ca...SCi v2ij=v2sccor(j,intertyp,isccori,isccori1) cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) + if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo + if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)') + & 'esccor',i,intertyp,esccor_ii +C print *,i,tauangle(1,i),gloci gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi c &gloc_sc(intertyp,i-3,icg) @@ -6005,7 +6044,8 @@ c &gloc_sc(intertyp,i-3,icg) enddo !intertyp enddo c do i=1,nres -c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg) +c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc_sc(2,i,icg), +c & gloc_sc(3,i,icg) c enddo return end